# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 2145445'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H41 Cl Ge N2'
_chemical_formula_sum            'C30 H41 Cl Ge N2'
_chemical_formula_weight         537.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5487 0.7176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.622(7)
_cell_length_b                   10.372(3)
_cell_length_c                   17.159(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.354(11)
_cell_angle_gamma                90
_cell_volume                     2785.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      54.836
_cell_measurement_theta_min      4.441
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1791 before and 0.1041 after correction.
The Ratio of minimum to maximum transmission is 0.8370.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.066
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4233
_reflns_number_total             5298
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'C H O Ag P F'
_computing_data_collection       ?
_computing_data_reduction        'C H O Ag P F'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+3.0394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cl1, Ge1, N2, N1, C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C16(H16), C25(H25), C13(H13), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C6(H6), C10(H10), C23(H23), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.22926(2) 0.42312(3) 0.64656(2) 0.03075(12) Uani 1 1 d . U . . .
Cl1 Cl 0.29018(5) 0.54021(7) 0.57487(5) 0.04134(18) Uani 1 1 d . U . . .
N1 N 0.32095(14) 0.4258(2) 0.76272(14) 0.0317(4) Uani 1 1 d . U . . .
N2 N 0.19969(15) 0.5894(2) 0.69268(15) 0.0343(4) Uani 1 1 d . U . . .
C1 C 0.32952(18) 0.5353(3) 0.81204(17) 0.0315(5) Uani 1 1 d . U . . .
C7 C 0.36447(17) 0.3110(3) 0.80834(16) 0.0302(6) Uani 1 1 d . . . . .
C8 C 0.43741(17) 0.2695(3) 0.80315(17) 0.0310(6) Uani 1 1 d . . . . .
C19 C 0.12068(19) 0.6594(3) 0.64295(18) 0.0382(7) Uani 1 1 d . . . . .
C12 C 0.33189(18) 0.2429(3) 0.85712(18) 0.0336(6) Uani 1 1 d . . . . .
C9 C 0.47676(18) 0.1560(3) 0.84665(18) 0.0351(7) Uani 1 1 d . . . . .
H9 H 0.525821 0.125139 0.843049 0.042 Uiso 1 1 calc R . . . .
C2 C 0.2568(2) 0.6228(3) 0.77057(17) 0.0362(6) Uani 1 1 d . U . . .
C20 C 0.1216(2) 0.7769(3) 0.6036(2) 0.0416(7) Uani 1 1 d . . . . .
C24 C 0.0447(2) 0.5999(3) 0.63232(19) 0.0407(7) Uani 1 1 d . . . . .
C11 C 0.3744(2) 0.1311(3) 0.90061(19) 0.0396(7) Uani 1 1 d . . . . .
H11 H 0.354039 0.084140 0.934734 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3937(2) 0.5626(3) 0.89350(18) 0.0397(6) Uani 1 1 d . U . . .
H6 H 0.439143 0.502459 0.920213 0.048 Uiso 1 1 calc R . . . .
C10 C 0.4456(2) 0.0880(3) 0.89469(19) 0.0387(7) Uani 1 1 d . . . . .
H10 H 0.473196 0.010938 0.923907 0.046 Uiso 1 1 calc R . . . .
C16 C 0.47309(19) 0.3427(3) 0.75129(19) 0.0368(7) Uani 1 1 d . . . . .
H16 H 0.439069 0.423780 0.729611 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0445(2) 0.4765(3) 0.6796(2) 0.0432(7) Uani 1 1 d . . . . .
H25 H 0.097355 0.427401 0.690702 0.052 Uiso 1 1 calc R . . . .
C13 C 0.25116(19) 0.2847(3) 0.86181(19) 0.0381(7) Uani 1 1 d . . . . .
H13 H 0.233167 0.369514 0.830940 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3959(2) 0.6819(3) 0.9425(2) 0.0491(7) Uani 1 1 d . U . . .
H5A H 0.385593 0.659003 0.992778 0.059 Uiso 1 1 calc R . . . .
H5B H 0.453616 0.720658 0.966133 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2016(2) 0.8428(3) 0.6109(2) 0.0467(8) Uani 1 1 d . . . . .
H28 H 0.251844 0.787938 0.648548 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2665(2) 0.3049(3) 0.9556(2) 0.0494(8) Uani 1 1 d . . . . .
H14A H 0.280739 0.222223 0.986695 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.214762 0.340097 0.955261 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.313935 0.365393 0.985270 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.1787(2) 0.1898(3) 0.8137(2) 0.0517(9) Uani 1 1 d . . . . .
H15A H 0.166493 0.184769 0.751966 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.127479 0.218931 0.817255 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.195353 0.104407 0.840721 0.078 Uiso 1 1 calc GR . . . .
C23 C -0.0320(2) 0.6623(4) 0.5791(2) 0.0503(9) Uani 1 1 d . . . . .
H23 H -0.084543 0.623925 0.569636 0.060 Uiso 1 1 calc R . . . .
C30 C 0.1985(2) 0.8551(3) 0.5205(2) 0.0502(8) Uani 1 1 d . . . . .
H30A H 0.193800 0.769095 0.494994 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.250758 0.896990 0.526637 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.148793 0.906963 0.482010 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.0426(2) 0.8351(4) 0.5524(2) 0.0534(9) Uani 1 1 d . . . . .
H21 H 0.040790 0.915740 0.525327 0.064 Uiso 1 1 calc R . . . .
C22 C -0.0328(2) 0.7785(4) 0.5403(2) 0.0572(10) Uani 1 1 d . . . . .
H22 H -0.085614 0.820072 0.504768 0.069 Uiso 1 1 calc R . . . .
C17 C 0.5662(2) 0.3813(4) 0.8078(2) 0.0598(10) Uani 1 1 d . . . . .
H17A H 0.570874 0.433532 0.857398 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.586180 0.431571 0.772416 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.601331 0.303619 0.829818 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.2498(2) 0.7319(3) 0.8236(2) 0.0477(5) Uani 1 1 d . U . . .
H3A H 0.217895 0.803385 0.783666 0.057 Uiso 1 1 calc R . . . .
H3B H 0.216779 0.703198 0.854027 0.057 Uiso 1 1 calc R . . . .
C27 C -0.0314(2) 0.3902(4) 0.6262(3) 0.0610(10) Uani 1 1 d . . . . .
H27A H -0.083728 0.430587 0.621162 0.092 Uiso 1 1 calc GR . . . .
H27B H -0.023336 0.306450 0.655447 0.092 Uiso 1 1 calc GR . . . .
H27C H -0.036137 0.377707 0.567513 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.2149(3) 0.9764(4) 0.6535(3) 0.0657(11) Uani 1 1 d . . . . .
H29A H 0.166000 1.031666 0.617971 0.099 Uiso 1 1 calc GR . . . .
H29B H 0.267211 1.015049 0.657065 0.099 Uiso 1 1 calc GR . . . .
H29C H 0.220169 0.967987 0.712635 0.099 Uiso 1 1 calc GR . . . .
C26 C 0.0489(3) 0.5072(4) 0.7685(2) 0.0643(11) Uani 1 1 d . . . . .
H26A H 0.100009 0.558874 0.803224 0.096 Uiso 1 1 calc GR . . . .
H26B H 0.051609 0.426708 0.799542 0.096 Uiso 1 1 calc GR . . . .
H26C H -0.002090 0.555820 0.759765 0.096 Uiso 1 1 calc GR . . . .
C4 C 0.3318(2) 0.7789(3) 0.8876(2) 0.0553(6) Uani 1 1 d . U . . .
H4A H 0.322253 0.838591 0.927237 0.066 Uiso 1 1 calc R . . . .
H4B H 0.356788 0.829995 0.856303 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4630(3) 0.2664(4) 0.6716(2) 0.0689(11) Uani 1 1 d . . . . .
H18A H 0.498582 0.188697 0.690829 0.103 Uiso 1 1 calc GR . . . .
H18B H 0.480971 0.319552 0.635787 0.103 Uiso 1 1 calc GR . . . .
H18C H 0.403034 0.241579 0.636739 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Cl1 2.3140(10) . ?
Ge1 N1 1.904(2) . ?
Ge1 N2 2.062(2) . ?
N1 C1 1.383(4) . ?
N1 C7 1.438(3) . ?
N2 C19 1.450(4) . ?
N2 C2 1.297(4) . ?
C1 C2 1.461(4) . ?
C1 C6 1.364(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.404(4) . ?
C8 C9 1.396(4) . ?
C8 C16 1.509(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.407(5) . ?
C12 C11 1.396(4) . ?
C12 C13 1.524(4) . ?
C9 C10 1.377(4) . ?
C2 C3 1.492(4) . ?
C20 C28 1.518(5) . ?
C20 C21 1.396(4) . ?
C24 C25 1.517(4) . ?
C24 C23 1.395(4) . ?
C11 C10 1.378(4) . ?
C6 C5 1.487(4) . ?
C16 C17 1.527(5) . ?
C16 C18 1.518(4) . ?
C25 C27 1.517(5) . ?
C25 C26 1.525(4) . ?
C13 C14 1.518(4) . ?
C13 C15 1.522(5) . ?
C5 C4 1.482(5) . ?
C28 C30 1.532(5) . ?
C28 C29 1.534(5) . ?
C23 C22 1.375(5) . ?
C21 C22 1.378(5) . ?
C3 C4 1.440(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 Cl1 99.84(8) . . ?
N1 Ge1 N2 80.12(9) . . ?
N2 Ge1 Cl1 91.48(8) . . ?
C1 N1 Ge1 117.02(17) . . ?
C1 N1 C7 117.8(2) . . ?
C7 N1 Ge1 122.77(17) . . ?
C19 N2 Ge1 122.44(18) . . ?
C2 N2 Ge1 113.91(19) . . ?
C2 N2 C19 123.6(2) . . ?
N1 C1 C2 112.8(2) . . ?
C6 C1 N1 127.1(3) . . ?
C6 C1 C2 120.0(3) . . ?
C8 C7 N1 119.8(2) . . ?
C8 C7 C12 121.6(2) . . ?
C12 C7 N1 118.6(3) . . ?
C7 C8 C16 121.8(2) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C16 120.0(3) . . ?
C20 C19 N2 120.0(3) . . ?
C20 C19 C24 122.8(3) . . ?
C24 C19 N2 117.1(3) . . ?
C7 C12 C13 122.4(2) . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C13 119.5(3) . . ?
C10 C9 C8 121.0(3) . . ?
N2 C2 C1 115.3(2) . . ?
N2 C2 C3 126.0(3) . . ?
C1 C2 C3 118.3(3) . . ?
C19 C20 C28 124.7(3) . . ?
C21 C20 C19 116.8(3) . . ?
C21 C20 C28 118.5(3) . . ?
C19 C24 C25 122.5(3) . . ?
C23 C24 C19 117.4(3) . . ?
C23 C24 C25 120.1(3) . . ?
C10 C11 C12 120.9(3) . . ?
C1 C6 C5 123.1(3) . . ?
C9 C10 C11 120.3(3) . . ?
C8 C16 C17 112.0(2) . . ?
C8 C16 C18 111.1(3) . . ?
C18 C16 C17 110.8(3) . . ?
C24 C25 C27 113.2(3) . . ?
C24 C25 C26 110.3(3) . . ?
C27 C25 C26 110.7(3) . . ?
C14 C13 C12 112.3(3) . . ?
C14 C13 C15 111.2(3) . . ?
C15 C13 C12 111.0(3) . . ?
C4 C5 C6 113.1(3) . . ?
C20 C28 C30 110.7(3) . . ?
C20 C28 C29 112.3(3) . . ?
C30 C28 C29 109.5(3) . . ?
C22 C23 C24 120.9(3) . . ?
C22 C21 C20 121.6(3) . . ?
C23 C22 C21 120.4(3) . . ?
C4 C3 C2 112.7(3) . . ?
C3 C4 C5 117.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 2145449'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H82 Ge2 N4'
_chemical_formula_sum            'C60 H82 Ge2 N4'
_chemical_formula_weight         1004.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8471(7)
_cell_length_b                   12.1217(7)
_cell_length_c                   18.1718(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.017(2)
_cell_angle_gamma                90
_cell_volume                     2745.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      54.69
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1625 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.7128.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.766
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3341
_reflns_number_total             5223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+1.9602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C28(H28), C16(H16), C6(H6), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C22(H22), C23(H23), C21(H21), C9(H9)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C18(H18A,H18B,
 H18C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.86133(4) 0.70724(4) 0.11233(3) 0.03928(17) Uani 1 1 d . . . . .
N1 N 0.9566(2) 0.7777(3) 0.06383(16) 0.0240(7) Uani 1 1 d . . . . .
N2 N 0.7778(2) 0.8329(3) 0.08385(16) 0.0260(7) Uani 1 1 d . . . . .
C12 C 1.0791(3) 0.6912(3) -0.0050(2) 0.0269(8) Uani 1 1 d . . . . .
C1 C 0.9188(3) 0.8788(3) 0.03007(18) 0.0217(8) Uani 1 1 d . . . . .
C5 C 0.8818(3) 0.9793(3) -0.09006(19) 0.0280(9) Uani 1 1 d . . . . .
H5A H 0.8605 0.9122 -0.1211 0.034 Uiso 1 1 calc R . . . .
H5B H 0.9113 1.0324 -0.1211 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8215(3) 0.9073(3) 0.04138(19) 0.0247(8) Uani 1 1 d . . . . .
C20 C 0.5839(3) 0.8222(3) 0.0715(2) 0.0295(9) Uani 1 1 d . . . . .
C13 C 0.9938(3) 0.6899(3) -0.0795(2) 0.0315(9) Uani 1 1 d . . . . .
H13 H 0.9316 0.7349 -0.0726 0.038 Uiso 1 1 calc R . . . .
C7 C 1.0603(3) 0.7309(3) 0.0632(2) 0.0252(8) Uani 1 1 d . . . . .
C8 C 1.1377(3) 0.7194(3) 0.1325(2) 0.0302(9) Uani 1 1 d . . . . .
C28 C 0.5676(3) 0.7614(4) -0.0038(2) 0.0367(10) Uani 1 1 d . . . . .
H28 H 0.6322 0.7759 -0.0239 0.044 Uiso 1 1 calc R . . . .
C16 C 1.1212(3) 0.7567(4) 0.2095(2) 0.0358(10) Uani 1 1 d . . . . .
H16 H 1.0539 0.8015 0.2000 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6845(3) 0.8610(3) 0.11067(19) 0.0265(9) Uani 1 1 d . . . . .
C10 C 1.2558(3) 0.6334(4) 0.0641(3) 0.0422(11) Uani 1 1 d . . . . .
H10 H 1.3232 0.6012 0.0641 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7806(3) 1.0302(4) -0.0723(2) 0.0394(11) Uani 1 1 d . . . . .
H4A H 0.7843 1.1113 -0.0781 0.047 Uiso 1 1 calc R . . . .
H4B H 0.7173 1.0038 -0.1110 0.047 Uiso 1 1 calc R . . . .
C11 C 1.1798(3) 0.6440(4) -0.0024(2) 0.0375(10) Uani 1 1 d . . . . .
H11 H 1.1954 0.6189 -0.0480 0.045 Uiso 1 1 calc R . . . .
C22 C 0.5088(3) 0.9008(4) 0.1697(2) 0.0367(10) Uani 1 1 d . . . . .
H22 H 0.4491 0.9129 0.1909 0.044 Uiso 1 1 calc R . . . .
C6 C 0.9707(3) 0.9485(3) -0.02015(18) 0.0234(8) Uani 1 1 d . . . . .
H6 H 1.0244 0.9018 -0.0374 0.028 Uiso 1 1 calc R . . . .
C3 C 0.7620(3) 1.0064(4) 0.0048(2) 0.0389(11) Uani 1 1 d . . . . .
H3A H 0.7846 1.0713 0.0380 0.047 Uiso 1 1 calc R . . . .
H3B H 0.6843 0.9951 -0.0002 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6077(3) 0.9420(4) 0.2054(2) 0.0331(10) Uani 1 1 d . . . . .
H23 H 0.6147 0.9835 0.2507 0.040 Uiso 1 1 calc R . . . .
C24 C 0.6981(3) 0.9250(3) 0.1773(2) 0.0303(9) Uani 1 1 d . . . . .
C21 C 0.4959(3) 0.8422(4) 0.1033(2) 0.0352(10) Uani 1 1 d . . . . .
H21 H 0.4269 0.8149 0.0787 0.042 Uiso 1 1 calc R . . . .
C9 C 1.2358(3) 0.6687(4) 0.1312(2) 0.0375(10) Uani 1 1 d . . . . .
H9 H 1.2889 0.6589 0.1772 0.045 Uiso 1 1 calc R . . . .
C26 C 0.8066(3) 0.9707(4) 0.2183(2) 0.0384(10) Uani 1 1 d . . . . .
H26 H 0.8555 0.9632 0.1834 0.046 Uiso 1 1 calc R . . . .
C15 C 1.0329(4) 0.7394(4) -0.1453(2) 0.0444(11) Uani 1 1 d . . . . .
H15A H 1.0601 0.8141 -0.1320 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.9732 0.7424 -0.1906 0.067 Uiso 1 1 calc GR . . . .
H15C H 1.0904 0.6933 -0.1557 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.4700(4) 0.8067(4) -0.0619(2) 0.0530(13) Uani 1 1 d . . . . .
H30A H 0.4044 0.7878 -0.0462 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.4672 0.7742 -0.1117 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.4759 0.8871 -0.0650 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.5604(4) 0.6387(4) 0.0061(3) 0.0556(13) Uani 1 1 d . . . . .
H29A H 0.6222 0.6135 0.0454 0.083 Uiso 1 1 calc GR . . . .
H29B H 0.5601 0.6017 -0.0419 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.4941 0.6210 0.0212 0.083 Uiso 1 1 calc GR . . . .
C18 C 1.1062(4) 0.6564(4) 0.2569(2) 0.0485(12) Uani 1 1 d . . . . .
H18A H 1.0454 0.6124 0.2289 0.073 Uiso 1 1 calc GR . . . .
H18B H 1.0922 0.6811 0.3049 0.073 Uiso 1 1 calc GR . . . .
H18C H 1.1714 0.6112 0.2672 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.9544(4) 0.5719(4) -0.0985(3) 0.0485(12) Uani 1 1 d . . . . .
H14A H 1.0149 0.5252 -0.1029 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.8999 0.5714 -0.1467 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.9232 0.5434 -0.0581 0.073 Uiso 1 1 calc GR . . . .
C17 C 1.2131(4) 0.8285(4) 0.2545(2) 0.0488(12) Uani 1 1 d . . . . .
H17A H 1.2799 0.7860 0.2654 0.073 Uiso 1 1 calc GR . . . .
H17B H 1.1969 0.8516 0.3022 0.073 Uiso 1 1 calc GR . . . .
H17C H 1.2210 0.8938 0.2246 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.7999(4) 1.0930(4) 0.2360(3) 0.0543(13) Uani 1 1 d . . . . .
H25A H 0.7668 1.1330 0.1893 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.8723 1.1218 0.2570 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.7565 1.1028 0.2730 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.8548(4) 0.9054(5) 0.2887(3) 0.0694(17) Uani 1 1 d . . . . .
H27A H 0.8114 0.9154 0.3257 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.9281 0.9313 0.3105 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.8564 0.8271 0.2757 0.104 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.878(3) . ?
Ge1 N2 1.863(3) . ?
N1 C1 1.404(5) . ?
N1 C7 1.451(4) . ?
N2 C2 1.391(4) . ?
N2 C19 1.440(4) . ?
C12 C13 1.521(5) . ?
C12 C7 1.403(5) . ?
C12 C11 1.406(5) . ?
C1 C2 1.359(5) . ?
C1 C6 1.512(5) . ?
C5 C4 1.542(5) . ?
C5 C6 1.535(5) . ?
C2 C3 1.492(5) . ?
C20 C28 1.522(5) . ?
C20 C19 1.397(5) . ?
C20 C21 1.411(5) . ?
C13 C15 1.529(5) . ?
C13 C14 1.529(6) . ?
C7 C8 1.410(5) . ?
C8 C16 1.534(5) . ?
C8 C9 1.407(5) . ?
C28 C30 1.533(6) . ?
C28 C29 1.503(7) . ?
C16 C18 1.530(6) . ?
C16 C17 1.533(6) . ?
C19 C24 1.412(5) . ?
C10 C11 1.363(6) . ?
C10 C9 1.373(6) . ?
C4 C3 1.505(5) . ?
C22 C23 1.373(6) . ?
C22 C21 1.374(6) . ?
C6 C6 1.547(7) 3_775 ?
C23 C24 1.393(5) . ?
C24 C26 1.517(6) . ?
C26 C25 1.523(7) . ?
C26 C27 1.504(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N1 83.97(13) . . ?
C1 N1 Ge1 114.0(2) . . ?
C1 N1 C7 124.0(3) . . ?
C7 N1 Ge1 122.0(2) . . ?
C2 N2 Ge1 113.7(2) . . ?
C2 N2 C19 121.0(3) . . ?
C19 N2 Ge1 124.8(2) . . ?
C7 C12 C13 123.3(3) . . ?
C7 C12 C11 117.6(3) . . ?
C11 C12 C13 119.0(3) . . ?
N1 C1 C6 126.5(3) . . ?
C2 C1 N1 112.9(3) . . ?
C2 C1 C6 120.4(3) . . ?
C6 C5 C4 114.9(3) . . ?
N2 C2 C3 122.5(3) . . ?
C1 C2 N2 115.4(3) . . ?
C1 C2 C3 121.9(3) . . ?
C19 C20 C28 122.0(3) . . ?
C19 C20 C21 117.9(3) . . ?
C21 C20 C28 120.1(4) . . ?
C12 C13 C15 112.9(3) . . ?
C12 C13 C14 109.8(3) . . ?
C14 C13 C15 110.1(3) . . ?
C12 C7 N1 119.7(3) . . ?
C12 C7 C8 121.3(3) . . ?
C8 C7 N1 118.8(3) . . ?
C7 C8 C16 124.2(3) . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 C16 117.8(3) . . ?
C20 C28 C30 111.0(3) . . ?
C29 C28 C20 111.7(4) . . ?
C29 C28 C30 111.9(4) . . ?
C18 C16 C8 110.0(4) . . ?
C18 C16 C17 109.7(3) . . ?
C17 C16 C8 113.3(3) . . ?
C20 C19 N2 119.4(3) . . ?
C20 C19 C24 121.9(3) . . ?
C24 C19 N2 118.6(3) . . ?
C11 C10 C9 120.6(4) . . ?
C3 C4 C5 116.7(3) . . ?
C10 C11 C12 121.6(4) . . ?
C23 C22 C21 120.3(3) . . ?
C1 C6 C5 106.7(3) . . ?
C1 C6 C6 113.6(3) . 3_775 ?
C5 C6 C6 112.0(4) . 3_775 ?
C2 C3 C4 112.9(3) . . ?
C22 C23 C24 122.1(4) . . ?
C19 C24 C26 122.0(3) . . ?
C23 C24 C19 117.0(4) . . ?
C23 C24 C26 120.9(3) . . ?
C22 C21 C20 120.7(4) . . ?
C10 C9 C8 120.8(4) . . ?
C24 C26 C25 111.6(4) . . ?
C27 C26 C24 111.5(4) . . ?
C27 C26 C25 111.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2145446'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Ge N2'
_chemical_formula_sum            'C30 H42 Ge N2'
_chemical_formula_weight         503.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.977(6)
_cell_length_b                   11.392(2)
_cell_length_c                   18.293(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.120(7)
_cell_angle_gamma                90
_cell_volume                     5704(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0846 before and 0.0509 after correction. The Ratio of minimum to maximum transmission is 0.8760. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.472
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5121
_reflns_number_total             5831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     672
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+51.6955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C4 \\sim C5: within 3.8A with sigma of
0.002 and sigma for terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 C3, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C4(H4A,H4B), C5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.11798(2) 0.60032(3) 0.14813(2) 0.02338(14) Uani 1 1 d . . . . .
N1 N 0.07738(10) 0.7287(3) 0.12999(18) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.09689(13) 0.8116(3) 0.1945(2) 0.0260(5) Uani 1 1 d . U . . .
N2 N 0.16042(10) 0.6797(3) 0.24940(18) 0.0197(6) Uani 1 1 d . . . . .
C2 C 0.14253(14) 0.7849(4) 0.2600(2) 0.0279(5) Uani 1 1 d . U . . .
C3 C 0.17192(15) 0.8616(4) 0.3364(3) 0.0314(5) Uani 1 1 d . U . . .
H3A H 0.183143 0.815054 0.389055 0.038 Uiso 1 1 calc R . . . .
H3B H 0.201139 0.890504 0.336494 0.038 Uiso 1 1 calc R . . . .
C6 C 0.06993(14) 0.9208(3) 0.1911(3) 0.0289(5) Uani 1 1 d . U . . .
H6A H 0.042334 0.900601 0.198790 0.035 Uiso 1 1 calc R . . . .
H6B H 0.056513 0.958811 0.134633 0.035 Uiso 1 1 calc R . . . .
C7 C 0.03075(13) 0.7441(3) 0.0524(2) 0.0238(4) Uani 1 1 d . U . . .
C8 C 0.02923(13) 0.8025(3) -0.0165(2) 0.0232(5) Uani 1 1 d . U . . .
C9 C -0.01511(13) 0.8051(3) -0.0942(2) 0.0242(5) Uani 1 1 d . U . . .
H9 H -0.016705 0.842657 -0.142005 0.029 Uiso 1 1 calc R . . . .
C10 C -0.05696(14) 0.7540(3) -0.1031(2) 0.0255(5) Uani 1 1 d . U . . .
H10 H -0.086636 0.755109 -0.156861 0.031 Uiso 1 1 calc R . . . .
C11 C -0.05527(13) 0.7014(3) -0.0336(2) 0.0248(5) Uani 1 1 d . U . . .
H11 H -0.084188 0.668680 -0.039451 0.030 Uiso 1 1 calc R . . . .
C12 C -0.01165(13) 0.6957(3) 0.0453(2) 0.0240(5) Uani 1 1 d . U . . .
C13 C 0.07407(13) 0.8617(3) -0.0090(2) 0.0243(5) Uani 1 1 d . U . . .
H13 H 0.100233 0.863044 0.052734 0.029 Uiso 1 1 calc R . . . .
C14 C 0.09346(15) 0.7922(4) -0.0571(3) 0.0314(7) Uani 1 1 d . U . . .
H14A H 0.101603 0.712159 -0.034263 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.122784 0.830660 -0.049812 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.068386 0.789210 -0.117941 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.06294(14) 0.9884(3) -0.0405(3) 0.0314(8) Uani 1 1 d . U . . .
H15A H 0.039809 0.989264 -0.102236 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.093231 1.027749 -0.027745 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.048617 1.029654 -0.011530 0.047 Uiso 1 1 calc GR . . . .
C16 C -0.01127(14) 0.6375(3) 0.1205(2) 0.0259(6) Uani 1 1 d . U . . .
H16 H 0.022046 0.647907 0.172022 0.031 Uiso 1 1 calc R . . . .
C17 C -0.02126(17) 0.5065(4) 0.1054(3) 0.0381(8) Uani 1 1 d . U . . .
H17A H -0.053955 0.494017 0.055501 0.057 Uiso 1 1 calc GR . . . .
H17B H -0.019388 0.470665 0.155769 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.003132 0.470285 0.095382 0.057 Uiso 1 1 calc GR . . . .
C18 C -0.04819(15) 0.6959(4) 0.1387(3) 0.0341(8) Uani 1 1 d . U . . .
H18A H -0.038490 0.777537 0.156251 0.051 Uiso 1 1 calc GR . . . .
H18B H -0.048923 0.653330 0.184599 0.051 Uiso 1 1 calc GR . . . .
H18C H -0.080724 0.694203 0.087014 0.051 Uiso 1 1 calc GR . . . .
C19 C 0.20747(14) 0.6352(4) 0.3131(3) 0.0293(5) Uani 1 1 d . U . . .
C20 C 0.21054(14) 0.5620(4) 0.3773(3) 0.0307(5) Uani 1 1 d . U . . .
C21 C 0.25543(15) 0.5094(4) 0.4325(3) 0.0348(6) Uani 1 1 d . U . . .
H21 H 0.258359 0.458535 0.476032 0.042 Uiso 1 1 calc R . . . .
C22 C 0.29571(15) 0.5295(4) 0.4254(3) 0.0366(6) Uani 1 1 d . U . . .
H22 H 0.325647 0.490620 0.462720 0.044 Uiso 1 1 calc R . . . .
C23 C 0.29265(15) 0.6062(4) 0.3639(3) 0.0342(6) Uani 1 1 d . U . . .
H23 H 0.320790 0.621376 0.360416 0.041 Uiso 1 1 calc R . . . .
C24 C 0.24852(14) 0.6613(4) 0.3071(3) 0.0305(5) Uani 1 1 d . U . . .
C25 C 0.24595(15) 0.7465(4) 0.2411(3) 0.0304(6) Uani 1 1 d . U . . .
H25 H 0.214120 0.789162 0.215944 0.036 Uiso 1 1 calc R . . . .
C26 C 0.24659(19) 0.6825(5) 0.1688(3) 0.0449(9) Uani 1 1 d . U . . .
H26A H 0.277216 0.638581 0.191630 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.244028 0.739608 0.126594 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.218948 0.627935 0.141466 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.28658(17) 0.8380(4) 0.2810(3) 0.0420(9) Uani 1 1 d . U . . .
H27A H 0.286219 0.876575 0.328528 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.281417 0.896599 0.237897 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.318210 0.799455 0.302157 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.16646(15) 0.5376(4) 0.3864(3) 0.0328(6) Uani 1 1 d . U . . .
H28 H 0.140587 0.596085 0.350262 0.039 Uiso 1 1 calc R . . . .
C29 C 0.14578(19) 0.4160(5) 0.3529(3) 0.0494(10) Uani 1 1 d . U . . .
H29A H 0.138950 0.407587 0.294430 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.115488 0.405545 0.353354 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.169589 0.356426 0.389463 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.17869(18) 0.5535(5) 0.4781(3) 0.0476(9) Uani 1 1 d . U . . .
H30A H 0.204614 0.498449 0.515376 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.149511 0.538041 0.481275 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.189803 0.634079 0.496678 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.14268(17) 0.9633(4) 0.3361(3) 0.0432(7) Uani 1 1 d . U . . .
H4A H 0.129725 0.942495 0.373253 0.052 Uiso 1 1 calc R . . . .
H4B H 0.165581 1.029594 0.363991 0.052 Uiso 1 1 calc R . . . .
C5 C 0.10429(17) 1.0045(4) 0.2609(3) 0.0441(7) Uani 1 1 d . U . . .
H5A H 0.118053 1.057470 0.235637 0.053 Uiso 1 1 calc R . . . .
H5B H 0.084117 1.053808 0.275448 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.868(3) . ?
Ge1 N2 1.869(3) . ?
N1 C1 1.383(5) . ?
N1 C7 1.442(4) . ?
C1 C2 1.360(5) . ?
C1 C6 1.496(5) . ?
N2 C2 1.384(5) . ?
N2 C19 1.438(5) . ?
C2 C3 1.498(5) . ?
C3 C4 1.487(6) . ?
C6 C5 1.516(6) . ?
C7 C8 1.404(5) . ?
C7 C12 1.406(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.526(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.397(5) . ?
C12 C16 1.520(5) . ?
C13 C14 1.532(5) . ?
C13 C15 1.527(5) . ?
C16 C17 1.522(6) . ?
C16 C18 1.535(5) . ?
C19 C20 1.402(6) . ?
C19 C24 1.405(6) . ?
C20 C21 1.393(6) . ?
C20 C28 1.527(6) . ?
C21 C22 1.379(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.396(6) . ?
C24 C25 1.518(6) . ?
C25 C26 1.520(6) . ?
C25 C27 1.525(6) . ?
C28 C29 1.521(7) . ?
C28 C30 1.524(6) . ?
C4 C5 1.370(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N2 83.08(12) . . ?
C1 N1 Ge1 114.7(2) . . ?
C1 N1 C7 122.5(3) . . ?
C7 N1 Ge1 122.7(2) . . ?
N1 C1 C6 122.4(3) . . ?
C2 C1 N1 113.9(3) . . ?
C2 C1 C6 123.8(4) . . ?
C2 N2 Ge1 114.6(2) . . ?
C2 N2 C19 121.8(3) . . ?
C19 N2 Ge1 123.6(2) . . ?
C1 C2 N2 113.8(3) . . ?
C1 C2 C3 124.1(4) . . ?
N2 C2 C3 122.1(3) . . ?
C4 C3 C2 111.2(3) . . ?
C1 C6 C5 109.7(3) . . ?
C8 C7 N1 118.6(3) . . ?
C8 C7 C12 121.2(3) . . ?
C12 C7 N1 120.0(3) . . ?
C7 C8 C13 122.3(3) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C13 119.6(3) . . ?
C10 C9 C8 121.3(4) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.9(4) . . ?
C7 C12 C16 122.1(3) . . ?
C11 C12 C7 118.5(3) . . ?
C11 C12 C16 119.4(3) . . ?
C8 C13 C14 111.2(3) . . ?
C8 C13 C15 111.0(3) . . ?
C15 C13 C14 111.0(3) . . ?
C12 C16 C17 111.2(3) . . ?
C12 C16 C18 111.1(3) . . ?
C17 C16 C18 110.6(3) . . ?
C20 C19 N2 118.7(3) . . ?
C20 C19 C24 121.9(4) . . ?
C24 C19 N2 119.4(3) . . ?
C19 C20 C28 122.0(4) . . ?
C21 C20 C19 117.5(4) . . ?
C21 C20 C28 120.5(4) . . ?
C22 C21 C20 121.6(4) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C24 120.5(4) . . ?
C19 C24 C25 122.0(4) . . ?
C23 C24 C19 118.2(4) . . ?
C23 C24 C25 119.8(4) . . ?
C24 C25 C26 111.5(4) . . ?
C24 C25 C27 112.0(3) . . ?
C26 C25 C27 110.7(4) . . ?
C29 C28 C20 110.8(4) . . ?
C29 C28 C30 111.2(4) . . ?
C30 C28 C20 111.8(4) . . ?
C5 C4 C3 120.4(4) . . ?
C4 C5 C6 120.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 2145447'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 Ge N2'
_chemical_formula_sum            'C30 H40 Ge N2'
_chemical_formula_weight         501.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9419(5)
_cell_length_b                   11.8530(7)
_cell_length_c                   13.4458(7)
_cell_angle_alpha                101.563(2)
_cell_angle_beta                 90.578(2)
_cell_angle_gamma                98.666(2)
_cell_volume                     1379.04(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      54.79
_cell_measurement_theta_min      3.97
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7480.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             5236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C23(H23), C10(H10), C22(H22), C9(H9), C21(H21)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.04081(4) 0.16291(3) 0.24651(2) 0.03451(13) Uani 1 1 d . . . . .
N1 N 0.0989(3) 0.27214(19) 0.16726(16) 0.0238(5) Uani 1 1 d . . . . .
N2 N 0.1796(3) 0.25627(19) 0.34359(16) 0.0232(5) Uani 1 1 d . . . . .
C19 C 0.2299(3) 0.2266(2) 0.4355(2) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.2556(3) 0.3571(2) 0.31563(19) 0.0224(6) Uani 1 1 d . . . . .
C7 C 0.0432(3) 0.2632(2) 0.06448(19) 0.0236(6) Uani 1 1 d . . . . .
C1 C 0.2048(3) 0.3688(2) 0.21412(19) 0.0221(6) Uani 1 1 d . . . . .
C8 C -0.0890(3) 0.3085(2) 0.0472(2) 0.0267(6) Uani 1 1 d . . . . .
C12 C 0.1203(3) 0.2062(2) -0.0162(2) 0.0258(6) Uani 1 1 d . . . . .
C24 C 0.3553(3) 0.1662(2) 0.4317(2) 0.0280(6) Uani 1 1 d . . . . .
C16 C -0.1705(4) 0.3737(3) 0.1336(2) 0.0325(7) Uani 1 1 d . . . . .
H16 H -0.1013 0.3930 0.1956 0.039 Uiso 1 1 calc R . . . .
C3 C 0.3667(3) 0.4357(2) 0.3696(2) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.3945 0.4292 0.4364 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2543(3) 0.4640(3) 0.1777(2) 0.0310(7) Uani 1 1 d . . . . .
H6 H 0.2268 0.4673 0.1100 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0582(4) 0.1892(3) -0.1140(2) 0.0309(7) Uani 1 1 d . . . . .
H11 H 0.1075 0.1490 -0.1694 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4060(4) 0.1415(3) 0.5224(2) 0.0347(7) Uani 1 1 d . . . . .
H23 H 0.4912 0.1024 0.5224 0.042 Uiso 1 1 calc R . . . .
C10 C -0.0752(4) 0.2301(3) -0.1320(2) 0.0325(7) Uani 1 1 d . . . . .
H10 H -0.1173 0.2170 -0.1992 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2678(3) 0.1617(3) 0.0019(2) 0.0303(6) Uani 1 1 d . . . . .
H13 H 0.3083 0.2006 0.0720 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1578(3) 0.2590(3) 0.5263(2) 0.0310(6) Uani 1 1 d . . . . .
C22 C 0.3346(4) 0.1727(3) 0.6120(2) 0.0389(8) Uani 1 1 d . . . . .
H22 H 0.3704 0.1541 0.6726 0.047 Uiso 1 1 calc R . . . .
C9 C -0.1463(3) 0.2894(3) -0.0526(2) 0.0303(6) Uani 1 1 d . . . . .
H9 H -0.2365 0.3180 -0.0660 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2122(4) 0.2306(3) 0.6143(2) 0.0362(7) Uani 1 1 d . . . . .
H21 H 0.1641 0.2514 0.6765 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4261(3) 0.1232(3) 0.3324(2) 0.0317(7) Uani 1 1 d . . . . .
H25 H 0.4064 0.1747 0.2849 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4461(4) 0.5325(3) 0.3251(2) 0.0352(7) Uani 1 1 d . . . . .
H4A H 0.5406 0.5094 0.2955 0.042 Uiso 1 1 calc R . . . .
H4B H 0.4748 0.6018 0.3803 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3536(4) 0.5662(3) 0.2436(2) 0.0373(7) Uani 1 1 d . . . . .
H5A H 0.2891 0.6227 0.2766 0.045 Uiso 1 1 calc R . . . .
H5B H 0.4233 0.6056 0.2000 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3488(4) -0.0014(3) 0.2853(2) 0.0414(8) Uani 1 1 d . . . . .
H26A H 0.3682 -0.0543 0.3298 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.3895 -0.0268 0.2186 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.2394 -0.0025 0.2777 0.062 Uiso 1 1 calc GR . . . .
C17 C -0.2088(4) 0.4880(3) 0.1121(3) 0.0414(8) Uani 1 1 d . . . . .
H17A H -0.1172 0.5344 0.0934 0.062 Uiso 1 1 calc GR . . . .
H17B H -0.2488 0.5319 0.1730 0.062 Uiso 1 1 calc GR . . . .
H17C H -0.2851 0.4712 0.0561 0.062 Uiso 1 1 calc GR . . . .
C28 C 0.0205(4) 0.3207(3) 0.5306(2) 0.0437(8) Uani 1 1 d . . . . .
H28 H 0.0070 0.3428 0.4635 0.052 Uiso 1 1 calc R . . . .
C27 C 0.5963(4) 0.1271(3) 0.3420(3) 0.0434(8) Uani 1 1 d . . . . .
H27A H 0.6448 0.2073 0.3694 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.6349 0.0998 0.2750 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.6190 0.0767 0.3879 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.3878(4) 0.1932(4) -0.0728(3) 0.0611(11) Uani 1 1 d . . . . .
H15A H 0.3510 0.1564 -0.1423 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.4815 0.1652 -0.0576 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.4078 0.2780 -0.0661 0.092 Uiso 1 1 calc GR . . . .
C18 C -0.3128(5) 0.2986(3) 0.1566(3) 0.0667(13) Uani 1 1 d . . . . .
H18A H -0.3860 0.2836 0.0990 0.100 Uiso 1 1 calc GR . . . .
H18B H -0.3567 0.3391 0.2175 0.100 Uiso 1 1 calc GR . . . .
H18C H -0.2879 0.2245 0.1684 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.2406(4) 0.0311(3) -0.0030(3) 0.0510(9) Uani 1 1 d . . . . .
H14A H 0.1665 0.0128 0.0469 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.3360 0.0055 0.0122 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.2017 -0.0094 -0.0713 0.076 Uiso 1 1 calc GR . . . .
C30 C -0.1207(5) 0.2379(5) 0.5469(3) 0.0721(13) Uani 1 1 d . . . . .
H30A H -0.1321 0.1677 0.4930 0.108 Uiso 1 1 calc GR . . . .
H30B H -0.2099 0.2766 0.5452 0.108 Uiso 1 1 calc GR . . . .
H30C H -0.1109 0.2163 0.6131 0.108 Uiso 1 1 calc GR . . . .
C29 C 0.0403(5) 0.4321(3) 0.6128(3) 0.0550(10) Uani 1 1 d . . . . .
H29A H 0.0501 0.4123 0.6796 0.083 Uiso 1 1 calc GR . . . .
H29B H -0.0480 0.4715 0.6103 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.1317 0.4840 0.6010 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.855(2) . ?
Ge1 N2 1.856(2) . ?
N1 C7 1.443(3) . ?
N1 C1 1.406(3) . ?
N2 C19 1.436(3) . ?
N2 C2 1.404(3) . ?
C19 C24 1.415(4) . ?
C19 C20 1.399(4) . ?
C2 C1 1.473(3) . ?
C2 C3 1.348(4) . ?
C7 C8 1.406(4) . ?
C7 C12 1.404(4) . ?
C1 C6 1.336(4) . ?
C8 C16 1.518(4) . ?
C8 C9 1.394(4) . ?
C12 C11 1.387(4) . ?
C12 C13 1.527(4) . ?
C24 C23 1.395(4) . ?
C24 C25 1.512(4) . ?
C16 C17 1.527(4) . ?
C16 C18 1.512(5) . ?
C3 C4 1.490(4) . ?
C6 C5 1.507(4) . ?
C11 C10 1.391(4) . ?
C23 C22 1.380(4) . ?
C10 C9 1.372(4) . ?
C13 C15 1.533(4) . ?
C13 C14 1.519(4) . ?
C20 C21 1.396(4) . ?
C20 C28 1.516(4) . ?
C22 C21 1.373(5) . ?
C25 C26 1.539(4) . ?
C25 C27 1.519(4) . ?
C4 C5 1.517(4) . ?
C28 C30 1.525(6) . ?
C28 C29 1.529(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N2 85.64(9) . . ?
C7 N1 Ge1 124.60(18) . . ?
C1 N1 Ge1 115.36(17) . . ?
C1 N1 C7 120.0(2) . . ?
C19 N2 Ge1 126.08(18) . . ?
C2 N2 Ge1 115.08(16) . . ?
C2 N2 C19 118.2(2) . . ?
C24 C19 N2 118.3(2) . . ?
C20 C19 N2 120.4(2) . . ?
C20 C19 C24 121.3(2) . . ?
N2 C2 C1 112.2(2) . . ?
C3 C2 N2 126.9(2) . . ?
C3 C2 C1 120.8(3) . . ?
C8 C7 N1 119.6(2) . . ?
C12 C7 N1 119.0(2) . . ?
C12 C7 C8 121.4(2) . . ?
N1 C1 C2 111.5(2) . . ?
C6 C1 N1 127.3(2) . . ?
C6 C1 C2 121.2(2) . . ?
C7 C8 C16 121.9(2) . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 C16 120.4(3) . . ?
C7 C12 C13 121.6(2) . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C13 120.0(2) . . ?
C19 C24 C25 121.4(2) . . ?
C23 C24 C19 117.5(3) . . ?
C23 C24 C25 120.9(3) . . ?
C8 C16 C17 112.4(2) . . ?
C18 C16 C8 111.1(3) . . ?
C18 C16 C17 109.9(3) . . ?
C2 C3 C4 120.3(3) . . ?
C1 C6 C5 120.2(3) . . ?
C12 C11 C10 120.8(3) . . ?
C22 C23 C24 121.3(3) . . ?
C9 C10 C11 120.0(3) . . ?
C12 C13 C15 111.9(3) . . ?
C14 C13 C12 111.2(3) . . ?
C14 C13 C15 110.5(3) . . ?
C19 C20 C28 121.8(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C28 119.6(3) . . ?
C21 C22 C23 120.5(3) . . ?
C10 C9 C8 121.5(3) . . ?
C22 C21 C20 120.8(3) . . ?
C24 C25 C26 109.6(3) . . ?
C24 C25 C27 113.8(3) . . ?
C27 C25 C26 110.1(3) . . ?
C3 C4 C5 114.3(3) . . ?
C6 C5 C4 113.5(3) . . ?
C20 C28 C30 109.8(3) . . ?
C20 C28 C29 112.1(3) . . ?
C30 C28 C29 110.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6a
_database_code_depnum_ccdc_archive 'CCDC 2145450'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H82 Ge2 N4'
_chemical_formula_sum            'C60 H82 Ge2 N4'
_chemical_formula_weight         1004.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5487 0.7176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3724(9)
_cell_length_b                   14.6460(9)
_cell_length_c                   15.5895(11)
_cell_angle_alpha                93.181(3)
_cell_angle_beta                 92.200(3)
_cell_angle_gamma                114.758(3)
_cell_volume                     2761.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.982
_cell_measurement_theta_min      2.900
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.006
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9222
_reflns_number_total             10496
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+1.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H3AA(0.5) H3AB(0.5) H3BC(0.5) H3BD(0.5) H33(0.7)
 H33A(0.3) H36A(0.7) H36B(0.7) H36C(0.3) H36D(0.3) C5(0.5) H5A(0.5) H5B(0.5)
 C34A(0.7) H34A(0.7) H34B(0.7) C35A(0.7) H35A(0.7) H35B(0.7) C4(0.5) H4A(0.5)
 H4B(0.5) C35(0.3) H35C(0.3) H35D(0.3) C34(0.3) H34C(0.3) H34D(0.3) C4A(0.5)
 H4AA(0.5) H4AB(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6A), C6(H6B), C13(H13), C25(H25), C16(H16), C55(H55), C33(H33), C33(H33A),
  C58(H58), C43(H43), C28(H28), C46(H46)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C36(H36A,H36B), C36(H36C,H36D), C5(H5A,H5B),
 C34A(H34A,H34B), C35A(H35A,H35B), C4(H4A,H4B), C35(H35C,H35D), C34(H34C,H34D),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C23(H23), C9(H9), C21(H21), C10(H10), C22(H22), C51(H51), C41(H41),
 C53(H53), C39(H39), C40(H40), C52(H52)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C57(H57A,H57B,H57C), C44(H44A,
 H44B,H44C), C60(H60A,H60B,H60C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C45(H45A,H45B,H45C), C59(H59A,H59B,H59C), C30(H30A,H30B,H30C), C48(H48A,H48B,
 H48C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.41665(2) 0.15657(2) 0.29832(2) 0.02117(6) Uani 1 1 d . . . . .
Ge2 Ge 0.83318(2) 0.80382(2) 0.21321(2) 0.02624(6) Uani 1 1 d . . . . .
N1 N 0.54535(10) 0.26973(9) 0.27857(8) 0.0178(2) Uani 1 1 d . . . . .
N4 N 0.80349(10) 0.66963(9) 0.23171(8) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.71051(11) 0.77895(9) 0.27654(8) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.34862(10) 0.21306(9) 0.22579(8) 0.0194(3) Uani 1 1 d . . . . .
C31 C 0.66227(12) 0.68192(11) 0.30428(10) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.65321(12) 0.27528(11) 0.30079(9) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.23099(12) 0.17444(11) 0.20685(9) 0.0195(3) Uani 1 1 d . . . . .
C32 C 0.71156(12) 0.62133(11) 0.27913(9) 0.0190(3) Uani 1 1 d . . . . .
C12 C 0.68891(12) 0.28064(11) 0.38803(9) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.52776(12) 0.33696(11) 0.22566(9) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.42044(12) 0.30398(11) 0.19568(9) 0.0191(3) Uani 1 1 d . . . . .
C37 C 0.66041(13) 0.84813(11) 0.29144(10) 0.0225(3) Uani 1 1 d . . . . .
C24 C 0.17210(12) 0.22252(11) 0.24774(9) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.71901(13) 0.26673(11) 0.23420(10) 0.0217(3) Uani 1 1 d . . . . .
C42 C 0.70622(14) 0.92585(12) 0.35763(10) 0.0257(3) Uani 1 1 d . . . . .
C49 C 0.88282(12) 0.62930(11) 0.21512(10) 0.0217(3) Uani 1 1 d . . . . .
C6 C 0.61628(12) 0.43984(11) 0.20962(9) 0.0197(3) Uani 1 1 d . . . . .
H6A H 0.6766 0.4324 0.1782 0.024 Uiso 0.5 1 calc R . P A 1
H6B H 0.6789 0.4247 0.1911 0.024 Uiso 0.5 1 calc R . P B 2
C20 C 0.17727(13) 0.08797(12) 0.14954(10) 0.0244(3) Uani 1 1 d . . . . .
C50 C 0.90512(13) 0.61134(12) 0.12985(10) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.62071(13) 0.28200(12) 0.46428(10) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.5545 0.2910 0.4421 0.027 Uiso 1 1 calc R . . . .
C11 C 0.79256(13) 0.28230(12) 0.40676(10) 0.0241(3) Uani 1 1 d . . . . .
H11 H 0.8173 0.2849 0.4652 0.029 Uiso 1 1 calc R . . . .
C3 C 0.37960(13) 0.35463(12) 0.13083(10) 0.0252(3) Uani 1 1 d . . . . .
H3AA H 0.3237 0.3032 0.0894 0.030 Uiso 0.5 1 calc R . P C 1
H3AB H 0.3445 0.3941 0.1603 0.030 Uiso 0.5 1 calc R . P C 1
H3BC H 0.3068 0.3511 0.1456 0.030 Uiso 0.5 1 calc R . P D 2
H3BD H 0.3710 0.3200 0.0728 0.030 Uiso 0.5 1 calc R . P D 2
C25 C 0.22765(13) 0.31405(12) 0.31252(10) 0.0260(3) Uani 1 1 d . . . . .
H25 H 0.3093 0.3398 0.3087 0.031 Uiso 1 1 calc R . . . .
C23 C 0.05824(13) 0.18185(12) 0.23049(10) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.0171 0.2136 0.2572 0.030 Uiso 1 1 calc R . . . .
C9 C 0.82264(14) 0.27187(13) 0.25735(10) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.8691 0.2696 0.2135 0.035 Uiso 1 1 calc R . . . .
C54 C 0.94471(13) 0.61635(13) 0.28536(10) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.06258(13) 0.05003(12) 0.13528(11) 0.0281(4) Uani 1 1 d . . . . .
H21 H 0.0245 -0.0087 0.0973 0.034 Uiso 1 1 calc R . . . .
C16 C 0.67498(14) 0.24162(12) 0.13992(10) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.6223 0.2729 0.1300 0.030 Uiso 1 1 calc R . . . .
C55 C 0.93562(14) 0.65041(13) 0.37784(10) 0.0294(4) Uani 1 1 d . . . . .
H55 H 0.8620 0.6522 0.3814 0.035 Uiso 1 1 calc R . . . .
C33 C 0.66559(13) 0.51061(11) 0.29529(9) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.7315 0.4991 0.3141 0.026 Uiso 0.7 1 calc R . P E 1
H33A H 0.7211 0.4938 0.3274 0.026 Uiso 0.3 1 calc R . P F 2
C10 C 0.85987(13) 0.28023(14) 0.34275(11) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.9315 0.2845 0.3571 0.035 Uiso 1 1 calc R . . . .
C58 C 0.84707(13) 0.62963(13) 0.05095(10) 0.0261(3) Uani 1 1 d . . . . .
H58 H 0.7857 0.6457 0.0711 0.031 Uiso 1 1 calc R . . . .
C22 C 0.00378(13) 0.09606(13) 0.17517(10) 0.0283(4) Uani 1 1 d . . . . .
H22 H -0.0741 0.0690 0.1648 0.034 Uiso 1 1 calc R . . . .
C36 C 0.56853(14) 0.65363(12) 0.36235(11) 0.0267(3) Uani 1 1 d . . . . .
H36A H 0.5134 0.6766 0.3399 0.032 Uiso 0.7 1 calc R . P G 1
H36B H 0.5965 0.6872 0.4207 0.032 Uiso 0.7 1 calc R . P G 1
H36C H 0.5788 0.7128 0.4017 0.032 Uiso 0.3 1 calc R . P H 2
H36D H 0.4981 0.6331 0.3273 0.032 Uiso 0.3 1 calc R . P H 2
C43 C 0.80217(14) 0.93689(13) 0.41903(11) 0.0291(4) Uani 1 1 d . . . . .
H43 H 0.8115 0.8726 0.4133 0.035 Uiso 1 1 calc R . . . .
C38 C 0.56782(14) 0.83694(12) 0.23866(11) 0.0277(4) Uani 1 1 d . . . . .
C51 C 0.98751(15) 0.57800(16) 0.11674(11) 0.0374(4) Uani 1 1 d . . . . .
H51 H 1.0047 0.5672 0.0596 0.045 Uiso 1 1 calc R . . . .
C56 C 0.94371(15) 0.57941(14) 0.44270(11) 0.0342(4) Uani 1 1 d . . . . .
H56A H 0.8892 0.5105 0.4255 0.051 Uiso 1 1 calc GR . . . .
H56B H 0.9293 0.6006 0.4999 0.051 Uiso 1 1 calc GR . . . .
H56C H 1.0180 0.5814 0.4445 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.23913(15) 0.03519(14) 0.10331(13) 0.0383(4) Uani 1 1 d . . . . .
H28 H 0.3192 0.0826 0.1072 0.046 Uiso 1 1 calc R . . . .
C26 C 0.19466(16) 0.39999(13) 0.29378(13) 0.0366(4) Uani 1 1 d . . . . .
H26A H 0.2103 0.4179 0.2346 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.2370 0.4589 0.3339 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.1156 0.3779 0.3009 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.68662(15) 0.37006(14) 0.53150(11) 0.0355(4) Uani 1 1 d . . . . .
H15A H 0.7508 0.3616 0.5554 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.6395 0.3709 0.5779 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.7116 0.4338 0.5041 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.66014(16) 0.99508(13) 0.36699(12) 0.0354(4) Uani 1 1 d . . . . .
H41 H 0.6915 1.0498 0.4099 0.042 Uiso 1 1 calc R . . . .
C53 C 1.02332(16) 0.58005(17) 0.26820(11) 0.0408(5) Uani 1 1 d . . . . .
H53 H 1.0633 0.5685 0.3148 0.049 Uiso 1 1 calc R . . . .
C14 C 0.58045(15) 0.18266(13) 0.50767(11) 0.0321(4) Uani 1 1 d . . . . .
H14A H 0.5359 0.1267 0.4655 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.5355 0.1853 0.5551 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.6442 0.1725 0.5302 0.048 Uiso 1 1 calc GR . . . .
C39 C 0.52356(16) 0.90697(14) 0.25239(12) 0.0380(4) Uani 1 1 d . . . . .
H39 H 0.4604 0.9004 0.2179 0.046 Uiso 1 1 calc R . . . .
C18 C 0.76509(16) 0.28225(16) 0.07667(11) 0.0388(4) Uani 1 1 d . . . . .
H18A H 0.8113 0.3538 0.0928 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.7310 0.2744 0.0183 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.8108 0.2446 0.0783 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.57011(18) 0.98574(14) 0.31533(13) 0.0419(5) Uani 1 1 d . . . . .
H40 H 0.5399 1.0337 0.3230 0.050 Uiso 1 1 calc R . . . .
C46 C 0.51587(17) 0.75322(14) 0.16678(12) 0.0392(4) Uani 1 1 d . . . . .
H46 H 0.5510 0.7052 0.1715 0.047 Uiso 1 1 calc R . . . .
C17 C 0.61088(17) 0.12709(14) 0.12185(11) 0.0394(4) Uani 1 1 d . . . . .
H17A H 0.6599 0.0943 0.1340 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.5830 0.1114 0.0613 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.5487 0.1024 0.1587 0.059 Uiso 1 1 calc GR . . . .
C52 C 1.04459(17) 0.56040(18) 0.18488(12) 0.0471(5) Uani 1 1 d . . . . .
H52 H 1.0981 0.5350 0.1745 0.057 Uiso 1 1 calc R . . . .
C57 C 1.02481(18) 0.75780(15) 0.40009(12) 0.0445(5) Uani 1 1 d . . . . .
H57A H 1.0979 0.7584 0.3948 0.067 Uiso 1 1 calc GR . . . .
H57B H 1.0187 0.7802 0.4593 0.067 Uiso 1 1 calc GR . . . .
H57C H 1.0148 0.8033 0.3604 0.067 Uiso 1 1 calc GR . . . .
C44 C 0.90896(16) 1.02209(16) 0.39584(13) 0.0447(5) Uani 1 1 d . . . . .
H44A H 0.9277 1.0053 0.3387 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.9687 1.0310 0.4386 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.8992 1.0847 0.3953 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.79590(17) 0.53505(15) -0.01187(12) 0.0417(5) Uani 1 1 d . . . . .
H60A H 0.8544 0.5179 -0.0332 0.062 Uiso 1 1 calc GR . . . .
H60B H 0.7562 0.5480 -0.0604 0.062 Uiso 1 1 calc GR . . . .
H60C H 0.7444 0.4788 0.0179 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.20121(18) 0.28340(15) 0.40425(12) 0.0432(5) Uani 1 1 d . . . . .
H27A H 0.1212 0.2549 0.4089 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.2371 0.3428 0.4452 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.2285 0.2328 0.4173 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.20034(17) 0.00810(18) 0.00763(14) 0.0508(6) Uani 1 1 d . . . . .
H29A H 0.1243 -0.0440 0.0020 0.076 Uiso 1 1 calc GR . . . .
H29B H 0.2484 -0.0173 -0.0214 0.076 Uiso 1 1 calc GR . . . .
H29C H 0.2036 0.0683 -0.0189 0.076 Uiso 1 1 calc GR . . . .
C45 C 0.78015(17) 0.95475(17) 0.51287(12) 0.0434(5) Uani 1 1 d . . . . .
H45A H 0.7772 1.0204 0.5212 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.8396 0.9540 0.5511 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.7096 0.9014 0.5262 0.065 Uiso 1 1 calc GR . . . .
C59 C 0.92508(17) 0.71984(17) 0.00568(13) 0.0452(5) Uani 1 1 d . . . . .
H59A H 0.9562 0.7796 0.0467 0.068 Uiso 1 1 calc GR . . . .
H59B H 0.8841 0.7324 -0.0423 0.068 Uiso 1 1 calc GR . . . .
H59C H 0.9849 0.7053 -0.0164 0.068 Uiso 1 1 calc GR . . . .
C5 C 0.5582(4) 0.4947(4) 0.1528(3) 0.0186(9) Uani 0.5 1 d . U P I 1
H5A H 0.5213 0.5253 0.1911 0.022 Uiso 0.5 1 calc R . P I 1
H5B H 0.6155 0.5497 0.1244 0.022 Uiso 0.5 1 calc R . P I 1
C34A C 0.5981(3) 0.4938(2) 0.37320(19) 0.0236(6) Uani 0.7 1 d . . P J 1
H34A H 0.6482 0.5254 0.4253 0.028 Uiso 0.7 1 calc R . P J 1
H34B H 0.5597 0.4205 0.3795 0.028 Uiso 0.7 1 calc R . P J 1
C30 C 0.2275(2) -0.05927(17) 0.14670(17) 0.0618(7) Uani 1 1 d . . . . .
H30A H 0.2559 -0.0408 0.2070 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.2696 -0.0908 0.1169 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.1495 -0.1069 0.1440 0.093 Uiso 1 1 calc GR . . . .
C48 C 0.5380(2) 0.7964(2) 0.07913(14) 0.0657(7) Uani 1 1 d . . . . .
H48A H 0.5066 0.8456 0.0740 0.099 Uiso 1 1 calc GR . . . .
H48B H 0.5039 0.7417 0.0335 0.099 Uiso 1 1 calc GR . . . .
H48C H 0.6179 0.8296 0.0735 0.099 Uiso 1 1 calc GR . . . .
C47 C 0.3909(2) 0.69402(19) 0.17357(17) 0.0643(7) Uani 1 1 d . . . . .
H47A H 0.3769 0.6700 0.2313 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.3623 0.6362 0.1305 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.3539 0.7381 0.1633 0.096 Uiso 1 1 calc GR . . . .
C35A C 0.5134(2) 0.53724(18) 0.36698(18) 0.0258(5) Uani 0.7 1 d . . P J 1
H35A H 0.4687 0.5208 0.4178 0.031 Uiso 0.7 1 calc R . P J 1
H35B H 0.4631 0.5056 0.3150 0.031 Uiso 0.7 1 calc R . P J 1
C4 C 0.4737(2) 0.4222(2) 0.08446(19) 0.0190(6) Uani 0.5 1 d . . P I 1
H4A H 0.4492 0.4598 0.0441 0.023 Uiso 0.5 1 calc R . P I 1
H4B H 0.5059 0.3828 0.0513 0.023 Uiso 0.5 1 calc R . P I 1
C35 C 0.5634(5) 0.5699(4) 0.4132(4) 0.0207(10) Uani 0.3 1 d . . P J 2
H35C H 0.4993 0.5489 0.4492 0.025 Uiso 0.3 1 calc R . P J 2
H35D H 0.6315 0.5907 0.4513 0.025 Uiso 0.3 1 calc R . P J 2
C34 C 0.5519(5) 0.4843(5) 0.3492(4) 0.0176(13) Uani 0.3 1 d . . P J 2
H34C H 0.4883 0.4699 0.3076 0.021 Uiso 0.3 1 calc R . P J 2
H34D H 0.5365 0.4230 0.3800 0.021 Uiso 0.3 1 calc R . P J 2
C4A C 0.4673(3) 0.4705(3) 0.1311(2) 0.0286(7) Uani 0.5 1 d . . P I 2
H4AA H 0.4510 0.5002 0.0798 0.034 Uiso 0.5 1 calc R . P I 2
H4AB H 0.4606 0.5091 0.1830 0.034 Uiso 0.5 1 calc R . P I 2
C5A C 0.5831(4) 0.4784(4) 0.1304(3) 0.0241(10) Uani 0.5 1 d . . P I 2
H5AA H 0.6349 0.5498 0.1267 0.029 Uiso 0.5 1 calc R . P I 2
H5AB H 0.5890 0.4392 0.0786 0.029 Uiso 0.5 1 calc R . P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.8740(12) . ?
Ge1 N2 1.8563(12) . ?
Ge2 N4 1.8765(12) . ?
Ge2 N3 1.8608(13) . ?
N1 C7 1.4377(18) . ?
N1 C1 1.4053(18) . ?
N4 C32 1.3991(19) . ?
N4 C49 1.4388(19) . ?
N3 C31 1.3944(19) . ?
N3 C37 1.4434(19) . ?
N2 C19 1.4429(18) . ?
N2 C2 1.3959(19) . ?
C31 C32 1.359(2) . ?
C31 C36 1.502(2) . ?
C7 C12 1.411(2) . ?
C7 C8 1.420(2) . ?
C19 C24 1.406(2) . ?
C19 C20 1.408(2) . ?
C32 C33 1.514(2) . ?
C12 C13 1.530(2) . ?
C12 C11 1.395(2) . ?
C1 C2 1.362(2) . ?
C1 C6 1.518(2) . ?
C2 C3 1.500(2) . ?
C37 C42 1.405(2) . ?
C37 C38 1.405(2) . ?
C24 C25 1.525(2) . ?
C24 C23 1.392(2) . ?
C8 C9 1.388(2) . ?
C8 C16 1.528(2) . ?
C42 C43 1.518(2) . ?
C42 C41 1.394(2) . ?
C49 C50 1.408(2) . ?
C49 C54 1.416(2) . ?
C6 C33 1.581(2) . ?
C6 C5 1.607(5) . ?
C6 C5A 1.512(5) . ?
C20 C21 1.399(2) . ?
C20 C28 1.523(2) . ?
C50 C58 1.525(2) . ?
C50 C51 1.397(2) . ?
C13 C15 1.538(2) . ?
C13 C14 1.531(2) . ?
C11 C10 1.377(2) . ?
C3 C4 1.480(3) . ?
C3 C4A 1.608(4) . ?
C25 C26 1.536(2) . ?
C25 C27 1.533(2) . ?
C23 C22 1.385(2) . ?
C9 C10 1.384(2) . ?
C54 C55 1.525(2) . ?
C54 C53 1.390(2) . ?
C21 C22 1.376(2) . ?
C16 C18 1.528(2) . ?
C16 C17 1.534(2) . ?
C55 C56 1.522(2) . ?
C55 C57 1.534(3) . ?
C33 C34A 1.511(3) . ?
C33 C34 1.676(6) . ?
C58 C60 1.533(2) . ?
C58 C59 1.529(2) . ?
C36 C35A 1.556(3) . ?
C36 C35 1.477(5) . ?
C43 C44 1.525(2) . ?
C43 C45 1.533(2) . ?
C38 C39 1.394(2) . ?
C38 C46 1.522(2) . ?
C51 C52 1.382(3) . ?
C28 C29 1.534(3) . ?
C28 C30 1.526(3) . ?
C41 C40 1.376(3) . ?
C53 C52 1.381(3) . ?
C39 C40 1.381(3) . ?
C46 C48 1.525(3) . ?
C46 C47 1.538(3) . ?
C5 C4 1.522(6) . ?
C34A C35A 1.515(4) . ?
C35 C34 1.509(8) . ?
C4A C5A 1.504(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N1 83.88(5) . . ?
N3 Ge2 N4 83.62(5) . . ?
C7 N1 Ge1 121.67(9) . . ?
C1 N1 Ge1 114.19(9) . . ?
C1 N1 C7 122.92(12) . . ?
C32 N4 Ge2 114.26(9) . . ?
C32 N4 C49 122.97(12) . . ?
C49 N4 Ge2 121.37(10) . . ?
C31 N3 Ge2 114.26(10) . . ?
C31 N3 C37 120.49(13) . . ?
C37 N3 Ge2 125.05(10) . . ?
C19 N2 Ge1 124.73(10) . . ?
C2 N2 Ge1 114.24(9) . . ?
C2 N2 C19 120.79(12) . . ?
N3 C31 C36 120.26(13) . . ?
C32 C31 N3 114.59(13) . . ?
C32 C31 C36 125.01(14) . . ?
C12 C7 N1 119.96(13) . . ?
C12 C7 C8 120.56(13) . . ?
C8 C7 N1 119.27(13) . . ?
C24 C19 N2 119.23(13) . . ?
C24 C19 C20 121.40(14) . . ?
C20 C19 N2 119.34(13) . . ?
N4 C32 C33 123.77(13) . . ?
C31 C32 N4 113.24(13) . . ?
C31 C32 C33 122.83(14) . . ?
C7 C12 C13 124.67(13) . . ?
C11 C12 C7 118.17(13) . . ?
C11 C12 C13 117.14(13) . . ?
N1 C1 C6 123.89(12) . . ?
C2 C1 N1 112.93(13) . . ?
C2 C1 C6 122.97(13) . . ?
N2 C2 C3 120.58(13) . . ?
C1 C2 N2 114.70(13) . . ?
C1 C2 C3 124.59(14) . . ?
C42 C37 N3 119.24(14) . . ?
C42 C37 C38 121.53(14) . . ?
C38 C37 N3 119.22(14) . . ?
C19 C24 C25 122.47(13) . . ?
C23 C24 C19 118.11(14) . . ?
C23 C24 C25 119.37(14) . . ?
C7 C8 C16 122.11(13) . . ?
C9 C8 C7 118.16(14) . . ?
C9 C8 C16 119.43(14) . . ?
C37 C42 C43 123.01(14) . . ?
C41 C42 C37 117.85(15) . . ?
C41 C42 C43 119.13(15) . . ?
C50 C49 N4 120.09(13) . . ?
C50 C49 C54 120.52(14) . . ?
C54 C49 N4 119.16(13) . . ?
C1 C6 C33 112.72(12) . . ?
C1 C6 C5 107.2(2) . . ?
C33 C6 C5 105.8(2) . . ?
C5A C6 C1 110.3(2) . . ?
C5A C6 C33 121.2(2) . . ?
C19 C20 C28 122.56(14) . . ?
C21 C20 C19 117.92(14) . . ?
C21 C20 C28 119.52(14) . . ?
C49 C50 C58 123.68(14) . . ?
C51 C50 C49 118.24(14) . . ?
C51 C50 C58 118.05(14) . . ?
C12 C13 C15 111.51(13) . . ?
C12 C13 C14 111.49(13) . . ?
C14 C13 C15 109.32(14) . . ?
C10 C11 C12 121.68(14) . . ?
C2 C3 C4A 108.82(16) . . ?
C4 C3 C2 109.27(16) . . ?
C24 C25 C26 112.52(14) . . ?
C24 C25 C27 110.26(14) . . ?
C27 C25 C26 110.13(14) . . ?
C22 C23 C24 121.30(15) . . ?
C10 C9 C8 121.61(15) . . ?
C49 C54 C55 122.02(14) . . ?
C53 C54 C49 118.50(15) . . ?
C53 C54 C55 119.21(14) . . ?
C22 C21 C20 121.30(15) . . ?
C8 C16 C17 109.78(13) . . ?
C18 C16 C8 113.41(14) . . ?
C18 C16 C17 109.83(14) . . ?
C54 C55 C57 109.23(15) . . ?
C56 C55 C54 112.92(14) . . ?
C56 C55 C57 110.65(14) . . ?
C32 C33 C6 112.19(12) . . ?
C32 C33 C34 107.3(2) . . ?
C6 C33 C34 101.4(3) . . ?
C34A C33 C32 108.70(15) . . ?
C34A C33 C6 120.04(17) . . ?
C11 C10 C9 119.62(14) . . ?
C50 C58 C60 111.32(14) . . ?
C50 C58 C59 111.48(14) . . ?
C59 C58 C60 110.76(15) . . ?
C21 C22 C23 119.96(15) . . ?
C31 C36 C35A 109.74(14) . . ?
C35 C36 C31 110.5(2) . . ?
C42 C43 C44 110.84(14) . . ?
C42 C43 C45 111.58(15) . . ?
C44 C43 C45 110.17(15) . . ?
C37 C38 C46 122.80(15) . . ?
C39 C38 C37 118.03(15) . . ?
C39 C38 C46 119.16(16) . . ?
C52 C51 C50 121.60(16) . . ?
C20 C28 C29 111.99(15) . . ?
C20 C28 C30 110.94(17) . . ?
C30 C28 C29 110.01(17) . . ?
C40 C41 C42 121.29(16) . . ?
C52 C53 C54 121.47(16) . . ?
C40 C39 C38 121.00(17) . . ?
C41 C40 C39 120.23(16) . . ?
C38 C46 C48 110.40(17) . . ?
C38 C46 C47 112.06(17) . . ?
C48 C46 C47 109.85(19) . . ?
C53 C52 C51 119.55(16) . . ?
C4 C5 C6 112.3(3) . . ?
C33 C34A C35A 112.5(2) . . ?
C34A C35A C36 111.9(2) . . ?
C3 C4 C5 106.5(3) . . ?
C36 C35 C34 106.4(4) . . ?
C35 C34 C33 112.3(5) . . ?
C5A C4A C3 110.7(3) . . ?
C4A C5A C6 112.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 2145448'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-04-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C2/C
_chemical_formula_moiety         '2(C30 H41 Ge N2), 2(Al2 Cl7), 3(C7 H8)'
_chemical_formula_sum            'C81 H106 Al4 Cl14 Ge2 N4'
_chemical_formula_weight         1885.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.395(3)
_cell_length_b                   10.6792(12)
_cell_length_c                   37.715(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.837(4)
_cell_angle_gamma                90
_cell_volume                     9356.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      3.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7163.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            49758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.708
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7969
_reflns_number_total             8863
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+14.0405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H42A(0.5) H42B(0.5) H42C(0.5)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.18455(2) 0.93711(3) 0.11310(2) 0.03089(11) Uani 1 1 d . . . . .
Cl1 Cl -0.18026(4) 0.42571(8) 0.19263(2) 0.0529(2) Uani 1 1 d . . . . .
Al1 Al -0.12792(3) 0.31836(7) 0.16248(2) 0.03229(18) Uani 1 1 d . . . . .
N1 N 0.13412(8) 0.90849(17) 0.14862(5) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.07854(9) 0.8865(2) 0.13605(6) 0.0203(4) Uani 1 1 d . . . . .
Cl2 Cl -0.09213(4) 0.15901(8) 0.18893(2) 0.0586(2) Uani 1 1 d . . . . .
Al2 Al -0.00790(3) 0.40462(7) 0.11035(2) 0.02908(17) Uani 1 1 d . . . . .
N2 N 0.11519(8) 0.91072(17) 0.08141(5) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.06756(9) 0.8864(2) 0.09725(6) 0.0201(4) Uani 1 1 d . . . . .
Cl3 Cl -0.16585(3) 0.28334(7) 0.10970(2) 0.03827(17) Uani 1 1 d . . . . .
C3 C 0.01168(11) 0.8632(3) 0.07991(7) 0.0381(6) Uani 1 1 d . . . . .
H3 H 0.005178 0.856592 0.054636 0.046 Uiso 1 1 calc R U . . .
Cl4 Cl -0.05485(3) 0.45514(6) 0.15726(2) 0.03553(16) Uani 1 1 d . . . . .
C4 C -0.03587(12) 0.8497(4) 0.10131(8) 0.0500(8) Uani 1 1 d . . . . .
H4A H -0.062473 0.785431 0.089862 0.060 Uiso 1 1 calc R U . . .
H4B H -0.057190 0.929893 0.100398 0.060 Uiso 1 1 calc R U . . .
Cl5 Cl -0.00550(3) 0.20759(7) 0.11020(2) 0.04462(19) Uani 1 1 d . . . . .
C5 C -0.02126(13) 0.8150(5) 0.13911(8) 0.0626(11) Uani 1 1 d . . . . .
H5A H -0.053049 0.842453 0.152421 0.075 Uiso 1 1 calc R U . . .
H5B H -0.019177 0.722505 0.140724 0.075 Uiso 1 1 calc R U . . .
Cl6 Cl -0.05407(3) 0.49085(8) 0.06599(2) 0.04391(18) Uani 1 1 d . . . . .
C6 C 0.03283(11) 0.8668(3) 0.15696(7) 0.0347(6) Uani 1 1 d . . . . .
H6A H 0.023957 0.948000 0.167714 0.042 Uiso 1 1 calc R U . . .
H6B H 0.046924 0.809864 0.176818 0.042 Uiso 1 1 calc R U . . .
Cl7 Cl 0.07400(3) 0.48652(8) 0.12302(2) 0.0483(2) Uani 1 1 d . . . . .
C7 C 0.15347(9) 0.9136(2) 0.18654(6) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.15502(9) 1.0302(2) 0.20367(6) 0.0217(4) Uani 1 1 d . . . . .
C9 C 0.17840(10) 1.0342(2) 0.23948(6) 0.0264(5) Uani 1 1 d . . . . .
H9 H 0.180577 1.111866 0.251869 0.032 Uiso 1 1 calc R U . . .
C10 C 0.19844(11) 0.9264(2) 0.25714(7) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.215086 0.931269 0.281338 0.034 Uiso 1 1 calc R U . . .
C11 C 0.19455(10) 0.8117(2) 0.24003(6) 0.0265(5) Uani 1 1 d . . . . .
H11 H 0.207595 0.738355 0.252789 0.032 Uiso 1 1 calc R U . . .
C12 C 0.17159(9) 0.8024(2) 0.20410(6) 0.0220(5) Uani 1 1 d . . . . .
C13 C 0.16677(11) 0.6762(2) 0.18506(6) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.134507 0.682416 0.165211 0.031 Uiso 1 1 calc R U . . .
C14 C 0.15247(13) 0.5695(2) 0.20943(8) 0.0366(6) Uani 1 1 d . . . . .
H14A H 0.184620 0.557001 0.228250 0.055 Uiso 1 1 calc R U . . .
H14B H 0.145956 0.492419 0.195412 0.055 Uiso 1 1 calc R U . . .
H14C H 0.117646 0.590443 0.220267 0.055 Uiso 1 1 calc R U . . .
C15 C 0.22171(13) 0.6456(3) 0.16829(8) 0.0389(6) Uani 1 1 d . . . . .
H15A H 0.228218 0.710235 0.150763 0.058 Uiso 1 1 calc R U . . .
H15B H 0.217449 0.563976 0.156401 0.058 Uiso 1 1 calc R U . . .
H15C H 0.254579 0.643090 0.186994 0.058 Uiso 1 1 calc R U . . .
C16 C 0.13315(10) 1.1492(2) 0.18421(7) 0.0259(5) Uani 1 1 d . . . . .
H16 H 0.109657 1.123108 0.161520 0.031 Uiso 1 1 calc R U . . .
C17 C 0.18357(13) 1.2270(3) 0.17406(9) 0.0423(7) Uani 1 1 d . . . . .
H17A H 0.206505 1.257524 0.195786 0.063 Uiso 1 1 calc R U . . .
H17B H 0.168796 1.298465 0.159435 0.063 Uiso 1 1 calc R U . . .
H17C H 0.207744 1.175028 0.160462 0.063 Uiso 1 1 calc R U . . .
C18 C 0.09410(13) 1.2262(3) 0.20558(8) 0.0410(7) Uani 1 1 d . . . . .
H18A H 0.063324 1.172768 0.212614 0.062 Uiso 1 1 calc R U . . .
H18B H 0.077176 1.295474 0.190823 0.062 Uiso 1 1 calc R U . . .
H18C H 0.116750 1.259919 0.226987 0.062 Uiso 1 1 calc R U . . .
C19 C 0.11412(9) 0.9107(2) 0.04270(6) 0.0210(4) Uani 1 1 d . . . . .
C20 C 0.12661(11) 0.7987(2) 0.02584(6) 0.0271(5) Uani 1 1 d . . . . .
C21 C 0.12916(12) 0.8031(2) -0.01110(7) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.137326 0.728802 -0.023396 0.039 Uiso 1 1 calc R U . . .
C22 C 0.12004(12) 0.9131(3) -0.02980(7) 0.0336(6) Uani 1 1 d . . . . .
H22 H 0.122415 0.914285 -0.054766 0.040 Uiso 1 1 calc R U . . .
C23 C 0.10742(11) 1.0223(2) -0.01256(7) 0.0287(5) Uani 1 1 d . . . . .
H23 H 0.101252 1.097548 -0.025894 0.034 Uiso 1 1 calc R U . . .
C24 C 0.10358(9) 1.0237(2) 0.02419(6) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.08922(11) 1.1436(2) 0.04306(7) 0.0276(5) Uani 1 1 d . . . . .
H25 H 0.072131 1.118569 0.065081 0.033 Uiso 1 1 calc R U . . .
C26 C 0.14377(14) 1.2192(3) 0.05512(9) 0.0464(7) Uani 1 1 d . . . . .
H26A H 0.171159 1.166571 0.070126 0.070 Uiso 1 1 calc R U . . .
H26B H 0.133768 1.292330 0.068820 0.070 Uiso 1 1 calc R U . . .
H26C H 0.161275 1.247046 0.034123 0.070 Uiso 1 1 calc R U . . .
C27 C 0.04464(12) 1.2236(3) 0.02065(8) 0.0374(6) Uani 1 1 d . . . . .
H27A H 0.060750 1.253690 -0.000614 0.056 Uiso 1 1 calc R U . . .
H27B H 0.034282 1.295304 0.034793 0.056 Uiso 1 1 calc R U . . .
H27C H 0.010228 1.173244 0.013357 0.056 Uiso 1 1 calc R U . . .
C28 C 0.13677(14) 0.6760(2) 0.04592(7) 0.0391(7) Uani 1 1 d . . . . .
H28 H 0.128349 0.689680 0.071014 0.047 Uiso 1 1 calc R U . . .
C29 C 0.09730(19) 0.5730(3) 0.02966(10) 0.0580(10) Uani 1 1 d . . . . .
H29A H 0.057138 0.600037 0.028942 0.087 Uiso 1 1 calc R U . . .
H29B H 0.103356 0.497055 0.044183 0.087 Uiso 1 1 calc R U . . .
H29C H 0.105900 0.555577 0.005339 0.087 Uiso 1 1 calc R U . . .
C30 C 0.19962(19) 0.6362(4) 0.04716(15) 0.0868(15) Uani 1 1 d . . . . .
H30A H 0.208554 0.619742 0.022860 0.130 Uiso 1 1 calc R U . . .
H30B H 0.206111 0.560029 0.061568 0.130 Uiso 1 1 calc R U . . .
H30C H 0.224560 0.703296 0.057859 0.130 Uiso 1 1 calc R U . . .
C31 C -0.19654(11) 0.7062(3) 0.07513(8) 0.0407(7) Uani 1 1 d . . . . .
C32 C -0.20394(12) 0.8355(3) 0.07176(10) 0.0479(8) Uani 1 1 d . . . . .
H32 H -0.214833 0.870874 0.048842 0.057 Uiso 1 1 calc R U . . .
C33 C -0.19560(13) 0.9129(3) 0.10139(11) 0.0513(8) Uani 1 1 d . . . . .
H33 H -0.200850 1.000717 0.098597 0.062 Uiso 1 1 calc R U . . .
C34 C -0.17986(13) 0.8640(3) 0.13464(10) 0.0505(8) Uani 1 1 d . . . . .
H34 H -0.173581 0.917602 0.154827 0.061 Uiso 1 1 calc R U . . .
C35 C -0.17319(13) 0.7366(3) 0.13863(9) 0.0475(7) Uani 1 1 d . . . . .
H35 H -0.162994 0.702178 0.161748 0.057 Uiso 1 1 calc R U . . .
C36 C -0.18119(12) 0.6582(3) 0.10928(9) 0.0436(7) Uani 1 1 d . . . . .
H36 H -0.176155 0.570472 0.112451 0.052 Uiso 1 1 calc R U . . .
C37 C -0.20501(16) 0.6204(4) 0.04334(11) 0.0662(10) Uani 1 1 d . . . . .
H37A H -0.233561 0.656646 0.025094 0.099 Uiso 1 1 calc R U . . .
H37B H -0.218605 0.538693 0.050697 0.099 Uiso 1 1 calc R U . . .
H37C H -0.168368 0.609900 0.033513 0.099 Uiso 1 1 calc R U . . .
C38 C 0.500000 0.4168(5) 0.250000 0.0547(13) Uani 1 2 d S T P . .
H38 H 0.500000 0.505727 0.250002 0.066 Uiso 1 2 calc R U P . .
C39 C 0.45271(14) 0.3514(4) 0.23402(9) 0.0516(8) Uani 1 1 d . . . . .
H39 H 0.419985 0.395487 0.223107 0.062 Uiso 1 1 calc R U . . .
C40 C 0.45307(14) 0.2224(3) 0.23393(8) 0.0489(8) Uani 1 1 d . . . . .
H40 H 0.420517 0.178642 0.222638 0.059 Uiso 1 1 calc R U . . .
C41 C 0.500000 0.1546(4) 0.250000 0.0433(10) Uani 1 2 d S T P . .
C42 C 0.500000 0.0136(5) 0.250000 0.0706(16) Uani 1 2 d S T P . .
H42A H 0.478131 -0.016939 0.268848 0.106 Uiso 0.5 1 calc R U P A -1
H42B H 0.539707 -0.016939 0.254365 0.106 Uiso 0.5 1 calc R U P A -1
H42C H 0.482161 -0.016940 0.226786 0.106 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.9123(19) . ?
Ge1 N2 1.9180(19) . ?
Cl1 Al1 2.1066(11) . ?
Al1 Cl2 2.0960(12) . ?
Al1 Cl3 2.1142(11) . ?
Al1 Cl4 2.2749(10) . ?
N1 C1 1.351(3) . ?
N1 C7 1.449(3) . ?
C1 C2 1.455(3) . ?
C1 C6 1.418(3) . ?
Al2 Cl4 2.2560(10) . ?
Al2 Cl5 2.1048(11) . ?
Al2 Cl6 2.0939(10) . ?
Al2 Cl7 2.1087(10) . ?
N2 C2 1.351(3) . ?
N2 C19 1.457(3) . ?
C2 C3 1.412(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.457(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.473(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.469(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.401(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.396(3) . ?
C8 C16 1.525(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C12 C13 1.525(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.526(3) . ?
C13 C15 1.534(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(4) . ?
C16 C18 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.402(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.402(3) . ?
C20 C28 1.518(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(3) . ?
C24 C25 1.522(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.533(4) . ?
C25 C27 1.524(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.518(4) . ?
C28 C30 1.526(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.395(5) . ?
C31 C36 1.393(4) . ?
C31 C37 1.503(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C38 C39 1.384(4) 2_655 ?
C39 H39 0.9500 . ?
C39 C40 1.378(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(4) . ?
C41 C42 1.505(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N2 82.32(8) . . ?
Cl1 Al1 Cl3 113.49(5) . . ?
Cl1 Al1 Cl4 100.86(4) . . ?
Cl2 Al1 Cl1 114.20(5) . . ?
Cl2 Al1 Cl3 113.81(5) . . ?
Cl2 Al1 Cl4 107.51(5) . . ?
Cl3 Al1 Cl4 105.51(4) . . ?
C1 N1 Ge1 115.49(15) . . ?
C1 N1 C7 121.85(18) . . ?
C7 N1 Ge1 122.63(14) . . ?
N1 C1 C2 113.59(19) . . ?
N1 C1 C6 126.1(2) . . ?
C6 C1 C2 120.3(2) . . ?
Cl5 Al2 Cl4 104.89(4) . . ?
Cl5 Al2 Cl7 113.05(5) . . ?
Cl6 Al2 Cl4 105.57(4) . . ?
Cl6 Al2 Cl5 116.67(5) . . ?
Cl6 Al2 Cl7 111.53(5) . . ?
Cl7 Al2 Cl4 103.73(4) . . ?
C2 N2 Ge1 115.71(15) . . ?
C2 N2 C19 121.77(18) . . ?
C19 N2 Ge1 122.46(14) . . ?
N2 C2 C1 112.87(19) . . ?
N2 C2 C3 126.6(2) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
Al2 Cl4 Al1 110.82(4) . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C3 C4 C5 117.2(3) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 C4 115.9(3) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 H6A 107.9 . . ?
C1 C6 H6B 107.9 . . ?
C5 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 N1 118.4(2) . . ?
C12 C7 N1 118.43(19) . . ?
C12 C7 C8 123.1(2) . . ?
C7 C8 C16 122.0(2) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 C16 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C13 121.7(2) . . ?
C11 C12 C7 117.2(2) . . ?
C11 C12 C13 121.1(2) . . ?
C12 C13 H13 107.5 . . ?
C12 C13 C14 112.7(2) . . ?
C12 C13 C15 111.3(2) . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 110.1(2) . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 107.4 . . ?
C8 C16 C17 110.4(2) . . ?
C8 C16 C18 112.5(2) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C18 111.5(2) . . ?
C18 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 118.4(2) . . ?
C20 C19 C24 122.9(2) . . ?
C24 C19 N2 118.7(2) . . ?
C19 C20 C21 117.2(2) . . ?
C19 C20 C28 122.6(2) . . ?
C21 C20 C28 120.2(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C25 121.8(2) . . ?
C23 C24 C19 117.1(2) . . ?
C23 C24 C25 121.1(2) . . ?
C24 C25 H25 107.2 . . ?
C24 C25 C26 111.1(2) . . ?
C24 C25 C27 112.7(2) . . ?
C26 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28 108.0 . . ?
C20 C28 C30 110.4(3) . . ?
C29 C28 C20 111.8(2) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.4(3) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C37 121.8(3) . . ?
C36 C31 C32 117.6(3) . . ?
C36 C31 C37 120.5(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 120.3 2_655 . ?
C39 C38 H38 120.3 . . ?
C39 C38 C39 119.4(5) 2_655 . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C40 117.3(4) 2_655 . ?
C40 C41 C42 121.3(2) 2_655 . ?
C40 C41 C42 121.3(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 N1 C1 C2 1.1(2) . . . . ?
Ge1 N1 C1 C6 -177.8(2) . . . . ?
Ge1 N1 C7 C8 85.3(2) . . . . ?
Ge1 N1 C7 C12 -92.5(2) . . . . ?
Ge1 N2 C2 C1 0.6(2) . . . . ?
Ge1 N2 C2 C3 -179.7(2) . . . . ?
Ge1 N2 C19 C20 85.9(2) . . . . ?
Ge1 N2 C19 C24 -90.9(2) . . . . ?
N1 C1 C2 N2 -1.1(3) . . . . ?
N1 C1 C2 C3 179.2(2) . . . . ?
N1 C1 C6 C5 -165.6(3) . . . . ?
N1 C7 C8 C9 -174.7(2) . . . . ?
N1 C7 C8 C16 4.3(3) . . . . ?
N1 C7 C12 C11 174.8(2) . . . . ?
N1 C7 C12 C13 -5.1(3) . . . . ?
C1 N1 C7 C8 -92.8(3) . . . . ?
C1 N1 C7 C12 89.4(3) . . . . ?
C1 C2 C3 C4 5.1(4) . . . . ?
N2 C2 C3 C4 -174.6(3) . . . . ?
N2 C19 C20 C21 -175.8(2) . . . . ?
N2 C19 C20 C28 4.6(4) . . . . ?
N2 C19 C24 C23 175.0(2) . . . . ?
N2 C19 C24 C25 -4.3(3) . . . . ?
C2 C1 C6 C5 15.5(4) . . . . ?
C2 N2 C19 C20 -91.1(3) . . . . ?
C2 N2 C19 C24 92.1(3) . . . . ?
C2 C3 C4 C5 -21.8(5) . . . . ?
C3 C4 C5 C6 35.0(6) . . . . ?
C4 C5 C6 C1 -31.9(5) . . . . ?
C6 C1 C2 N2 177.9(2) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
C7 N1 C1 C2 179.31(19) . . . . ?
C7 N1 C1 C6 0.4(4) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C16 C17 -101.7(3) . . . . ?
C7 C8 C16 C18 133.0(2) . . . . ?
C7 C12 C13 C14 -144.6(2) . . . . ?
C7 C12 C13 C15 91.1(3) . . . . ?
C8 C7 C12 C11 -2.9(3) . . . . ?
C8 C7 C12 C13 177.2(2) . . . . ?
C8 C9 C10 C11 -1.6(4) . . . . ?
C9 C8 C16 C17 77.3(3) . . . . ?
C9 C8 C16 C18 -48.0(3) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C10 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 35.6(3) . . . . ?
C11 C12 C13 C15 -88.7(3) . . . . ?
C12 C7 C8 C9 3.1(3) . . . . ?
C12 C7 C8 C16 -177.9(2) . . . . ?
C16 C8 C9 C10 -179.8(2) . . . . ?
C19 N2 C2 C1 177.79(19) . . . . ?
C19 N2 C2 C3 -2.5(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C28 C29 125.3(3) . . . . ?
C19 C20 C28 C30 -111.4(3) . . . . ?
C19 C24 C25 C26 91.8(3) . . . . ?
C19 C24 C25 C27 -142.7(2) . . . . ?
C20 C19 C24 C23 -1.6(3) . . . . ?
C20 C19 C24 C25 179.1(2) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C20 C28 C29 -54.3(4) . . . . ?
C21 C20 C28 C30 69.0(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C19 1.2(4) . . . . ?
C22 C23 C24 C25 -179.5(2) . . . . ?
C23 C24 C25 C26 -87.5(3) . . . . ?
C23 C24 C25 C27 38.0(3) . . . . ?
C24 C19 C20 C21 0.9(4) . . . . ?
C24 C19 C20 C28 -178.7(2) . . . . ?
C28 C20 C21 C22 179.9(3) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C31 C36 C35 -0.5(4) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C36 C31 C32 C33 0.7(4) . . . . ?
C37 C31 C32 C33 -179.6(3) . . . . ?
C37 C31 C36 C35 179.8(3) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C38 C39 C40 -0.3(2) 2_655 . . . ?
C39 C40 C41 C40 -0.4(2) . . . 2_655 ?
C39 C40 C41 C42 179.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7a
_database_code_depnum_ccdc_archive 'CCDC 2145452'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H82 Ge2 N4 O, C6 H14'
_chemical_formula_sum            'C66 H96 Ge2 N4 O'
_chemical_formula_weight         1106.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5487 0.7176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.930(5)
_cell_length_b                   15.925(8)
_cell_length_c                   17.049(8)
_cell_angle_alpha                73.279(18)
_cell_angle_beta                 85.825(19)
_cell_angle_gamma                71.002(18)
_cell_volume                     3178(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      53.860
_cell_measurement_theta_min      2.662
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1437 before and 0.0737 after correction. The Ratio of minimum to maximum transmission is 0.8634. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.940
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8487
_reflns_number_total             11632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11632
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+1.4381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64-C65
 1.52 with sigma of 0.01
 H65B-H66C
 2.8 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C46(H46), C25(H25), C55(H55), C58(H58), C43(H43), C13(H13), C16(H16), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C6(H6A,H6B), C34(H34A,H34B), C5(H5A,H5B), C4(H4A,H4B),
 C35(H35A,H35B), C63(H63A,H63B), C64(H64A,H64B), C62(H62A,H62B), C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C53(H53), C3(H3), C51(H51), C52(H52), C23(H23), C22(H22), C39(H39),
 C11(H11), C41(H41), C9(H9), C40(H40), C21(H21), C10(H10)
3.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C27(H27A,H27B,H27C), C48(H48A,H48B,
 H48C), C57(H57A,H57B,H57C), C26(H26A,H26B,H26C), C60(H60A,H60B,H60C), C59(H59A,
 H59B,H59C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C29(H29A,H29B,H29C), C18(H18A,H18B,
 H18C), C30(H30A,H30B,H30C), C66(H66A,H66B,H66C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge2 Ge 0.64301(3) 0.68812(2) 0.69773(2) 0.03579(10) Uani 1 1 d . . . . .
Ge1 Ge 0.65591(3) 0.88251(2) 0.69779(2) 0.03912(11) Uani 1 1 d . . . . .
O1 O 0.71631(15) 0.75842(13) 0.72029(11) 0.0375(4) Uani 1 1 d . . . . .
N4 N 0.58036(16) 0.64514(15) 0.80577(13) 0.0311(5) Uani 1 1 d . . . . .
N3 N 0.76584(17) 0.56565(15) 0.75011(13) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.76896(17) 0.91968(15) 0.61234(13) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.75747(18) 0.90175(16) 0.76740(14) 0.0379(6) Uani 1 1 d . . . . .
C32 C 0.64306(19) 0.56425(18) 0.85834(16) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.8494(2) 0.93402(18) 0.64275(16) 0.0337(6) Uani 1 1 d . . . . .
C49 C 0.4638(2) 0.67536(19) 0.81512(16) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.8467(2) 0.92398(18) 0.73116(16) 0.0337(6) Uani 1 1 d . . . . .
C31 C 0.7486(2) 0.52172(18) 0.82503(16) 0.0310(6) Uani 1 1 d . . . . .
C54 C 0.4141(2) 0.74914(19) 0.84884(16) 0.0347(6) Uani 1 1 d . . . . .
C7 C 0.7505(2) 0.9462(2) 0.52426(16) 0.0380(7) Uani 1 1 d . . . . .
C46 C 0.9777(2) 0.5863(2) 0.77975(18) 0.0391(7) Uani 1 1 d . . . . .
H46 H 0.9083 0.6016 0.8104 0.047 Uiso 1 1 calc R . . . .
C50 C 0.4002(2) 0.6331(2) 0.78547(17) 0.0390(7) Uani 1 1 d . . . . .
C24 C 0.7601(2) 0.8394(2) 0.91723(17) 0.0388(7) Uani 1 1 d . . . . .
C37 C 0.8606(2) 0.52854(19) 0.70591(17) 0.0367(7) Uani 1 1 d . . . . .
C38 C 0.9607(2) 0.5405(2) 0.71757(18) 0.0400(7) Uani 1 1 d . . . . .
C19 C 0.7273(2) 0.9144(2) 0.84704(18) 0.0390(7) Uani 1 1 d . . . . .
C25 C 0.8372(2) 0.7459(2) 0.91306(18) 0.0416(7) Uani 1 1 d . . . . .
H25 H 0.8482 0.7477 0.8540 0.050 Uiso 1 1 calc R . . . .
C55 C 0.4809(2) 0.7908(2) 0.88709(17) 0.0368(6) Uani 1 1 d . . . . .
H55 H 0.5575 0.7712 0.8676 0.044 Uiso 1 1 calc R . . . .
C33 C 0.6159(2) 0.5202(2) 0.93469(18) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.5463 0.5470 0.9551 0.052 Uiso 1 1 calc R . . . .
C53 C 0.2996(2) 0.7817(2) 0.84981(19) 0.0429(7) Uani 1 1 d . . . . .
H53 H 0.2644 0.8323 0.8716 0.051 Uiso 1 1 calc R . . . .
C47 C 1.0018(2) 0.6768(2) 0.73830(19) 0.0432(7) Uani 1 1 d . . . . .
H47A H 1.0651 0.6647 0.7030 0.065 Uiso 1 1 calc GR . . . .
H47B H 1.0178 0.7022 0.7802 0.065 Uiso 1 1 calc GR . . . .
H47C H 0.9380 0.7213 0.7051 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.7956(2) 0.8816(2) 0.48086(18) 0.0456(8) Uani 1 1 d . . . . .
C56 C 0.4398(2) 0.8961(2) 0.8631(2) 0.0471(8) Uani 1 1 d . . . . .
H56A H 0.4396 0.9203 0.8033 0.071 Uiso 1 1 calc GR . . . .
H56B H 0.4880 0.9185 0.8877 0.071 Uiso 1 1 calc GR . . . .
H56C H 0.3653 0.9175 0.8827 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.6848(3) 1.0360(2) 0.4861(2) 0.0520(9) Uani 1 1 d . . . . .
C36 C 0.8246(2) 0.4354(2) 0.87549(18) 0.0432(7) Uani 1 1 d . . . . .
H36A H 0.8772 0.4508 0.9038 0.052 Uiso 1 1 calc R . . . .
H36B H 0.8667 0.3985 0.8391 0.052 Uiso 1 1 calc R . . . .
C3 C 0.9248(2) 0.9428(2) 0.76741(18) 0.0430(7) Uani 1 1 d . . . . .
H3 H 0.9221 0.9361 0.8246 0.052 Uiso 1 1 calc R . . . .
C42 C 0.8476(3) 0.4842(2) 0.64827(19) 0.0483(8) Uani 1 1 d . . . . .
C58 C 0.4512(2) 0.5486(2) 0.7539(2) 0.0470(8) Uani 1 1 d . . . . .
H58 H 0.5322 0.5360 0.7540 0.056 Uiso 1 1 calc R . . . .
C51 C 0.2867(2) 0.6682(2) 0.7888(2) 0.0460(8) Uani 1 1 d . . . . .
H51 H 0.2427 0.6407 0.7691 0.055 Uiso 1 1 calc R . . . .
C52 C 0.2373(2) 0.7421(2) 0.8200(2) 0.0490(8) Uani 1 1 d . . . . .
H52 H 0.1597 0.7657 0.8209 0.059 Uiso 1 1 calc R . . . .
C6 C 0.9355(2) 0.9664(2) 0.59420(19) 0.0476(8) Uani 1 1 d . . . . .
H6A H 0.9068 1.0344 0.5712 0.057 Uiso 1 1 calc R . . . .
H6B H 0.9532 0.9389 0.5477 0.057 Uiso 1 1 calc R . . . .
C23 C 0.7241(3) 0.8530(2) 0.99291(19) 0.0493(8) Uani 1 1 d . . . . .
H23 H 0.7446 0.8024 1.0409 0.059 Uiso 1 1 calc R . . . .
C34 C 0.6902(2) 0.4326(2) 0.9869(2) 0.0533(9) Uani 1 1 d . . . . .
H34A H 0.6459 0.3952 1.0198 0.064 Uiso 1 1 calc R . . . .
H34B H 0.7311 0.4471 1.0254 0.064 Uiso 1 1 calc R . . . .
C27 C 0.7921(3) 0.6668(2) 0.9545(2) 0.0539(8) Uani 1 1 d . . . . .
H27A H 0.7786 0.6649 1.0122 0.081 Uiso 1 1 calc GR . . . .
H27B H 0.8453 0.6081 0.9509 0.081 Uiso 1 1 calc GR . . . .
H27C H 0.7234 0.6767 0.9270 0.081 Uiso 1 1 calc GR . . . .
C5 C 1.0381(2) 0.9423(3) 0.64250(19) 0.0521(9) Uani 1 1 d . . . . .
H5A H 1.0888 0.9721 0.6084 0.063 Uiso 1 1 calc R . . . .
H5B H 1.0744 0.8745 0.6575 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6595(3) 0.9384(3) 0.9996(2) 0.0590(10) Uani 1 1 d . . . . .
H22 H 0.6356 0.9465 1.0518 0.071 Uiso 1 1 calc R . . . .
C48 C 1.0690(2) 0.5205(2) 0.8419(2) 0.0514(8) Uani 1 1 d . . . . .
H48A H 1.0519 0.4633 0.8682 0.077 Uiso 1 1 calc GR . . . .
H48B H 1.0748 0.5502 0.8837 0.077 Uiso 1 1 calc GR . . . .
H48C H 1.1386 0.5060 0.8137 0.077 Uiso 1 1 calc GR . . . .
C43 C 0.7396(3) 0.4708(3) 0.6356(2) 0.0573(9) Uani 1 1 d . . . . .
H43 H 0.6817 0.5147 0.6598 0.069 Uiso 1 1 calc R . . . .
C4 C 1.0143(3) 0.9736(3) 0.7191(2) 0.0535(9) Uani 1 1 d . . . . .
H4A H 1.0817 0.9484 0.7538 0.064 Uiso 1 1 calc R . . . .
H4B H 0.9926 1.0419 0.7040 0.064 Uiso 1 1 calc R . . . .
C39 C 1.0477(3) 0.5078(2) 0.6692(2) 0.0540(9) Uani 1 1 d . . . . .
H39 H 1.1158 0.5164 0.6749 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6613(3) 1.0022(2) 0.8526(2) 0.0562(9) Uani 1 1 d . . . . .
C13 C 0.8644(3) 0.7833(2) 0.5212(2) 0.0549(9) Uani 1 1 d . . . . .
H13 H 0.8595 0.7739 0.5817 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7753(3) 0.9105(3) 0.3959(2) 0.0610(10) Uani 1 1 d . . . . .
H11 H 0.8061 0.8678 0.3648 0.073 Uiso 1 1 calc R . . . .
C41 C 0.9387(3) 0.4512(3) 0.6038(2) 0.0610(10) Uani 1 1 d . . . . .
H41 H 0.9328 0.4195 0.5658 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6674(3) 1.0602(3) 0.4009(2) 0.0695(12) Uani 1 1 d . . . . .
H9 H 0.6233 1.1211 0.3733 0.083 Uiso 1 1 calc R . . . .
C40 C 1.0373(3) 0.4634(3) 0.6133(2) 0.0636(10) Uani 1 1 d . . . . .
H40 H 1.0979 0.4412 0.5815 0.076 Uiso 1 1 calc R . . . .
C35 C 0.7694(3) 0.3770(2) 0.9388(2) 0.0615(10) Uani 1 1 d . . . . .
H35A H 0.7306 0.3488 0.9111 0.074 Uiso 1 1 calc R . . . .
H35B H 0.8257 0.3263 0.9764 0.074 Uiso 1 1 calc R . . . .
C57 C 0.4848(3) 0.7529(2) 0.98081(19) 0.0543(8) Uani 1 1 d . . . . .
H57A H 0.4104 0.7701 1.0016 0.081 Uiso 1 1 calc GR . . . .
H57B H 0.5298 0.7790 1.0043 0.081 Uiso 1 1 calc GR . . . .
H57C H 0.5165 0.6853 0.9962 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.9485(3) 0.7271(3) 0.9517(2) 0.0573(9) Uani 1 1 d . . . . .
H26A H 0.9777 0.7775 0.9247 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.9990 0.6686 0.9451 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.9400 0.7230 1.0102 0.086 Uiso 1 1 calc GR . . . .
C16 C 0.6318(3) 1.1056(3) 0.5327(3) 0.0749(12) Uani 1 1 d . . . . .
H16 H 0.6572 1.0769 0.5912 0.090 Uiso 1 1 calc R . . . .
C21 C 0.6295(3) 1.0122(3) 0.9302(2) 0.0642(11) Uani 1 1 d . . . . .
H21 H 0.5863 1.0712 0.9354 0.077 Uiso 1 1 calc R . . . .
C10 C 0.7129(3) 0.9980(3) 0.3568(2) 0.0689(12) Uani 1 1 d . . . . .
H10 H 0.7008 1.0159 0.2992 0.083 Uiso 1 1 calc R . . . .
C60 C 0.4154(4) 0.5649(3) 0.6660(2) 0.0752(11) Uani 1 1 d . . . . .
H60A H 0.3357 0.5809 0.6629 0.113 Uiso 1 1 calc GR . . . .
H60B H 0.4498 0.5086 0.6489 0.113 Uiso 1 1 calc GR . . . .
H60C H 0.4378 0.6158 0.6298 0.113 Uiso 1 1 calc GR . . . .
C59 C 0.4292(3) 0.4634(2) 0.8116(3) 0.0724(11) Uani 1 1 d . . . . .
H59A H 0.4545 0.4542 0.8672 0.109 Uiso 1 1 calc GR . . . .
H59B H 0.4686 0.4088 0.7930 0.109 Uiso 1 1 calc GR . . . .
H59C H 0.3506 0.4724 0.8117 0.109 Uiso 1 1 calc GR . . . .
C15 C 0.8215(4) 0.7136(3) 0.5016(2) 0.0750(12) Uani 1 1 d . . . . .
H15A H 0.7449 0.7248 0.5176 0.112 Uiso 1 1 calc GR . . . .
H15B H 0.8652 0.6509 0.5319 0.112 Uiso 1 1 calc GR . . . .
H15C H 0.8267 0.7199 0.4427 0.112 Uiso 1 1 calc GR . . . .
C28 C 0.6240(4) 1.0851(3) 0.7774(3) 0.0855(15) Uani 1 1 d . . . . .
H28 H 0.6495 1.0622 0.7282 0.103 Uiso 1 1 calc R . . . .
C14 C 0.9854(3) 0.7655(3) 0.4996(3) 0.0778(12) Uani 1 1 d . . . . .
H14A H 0.9929 0.7765 0.4402 0.117 Uiso 1 1 calc GR . . . .
H14B H 1.0272 0.7013 0.5272 0.117 Uiso 1 1 calc GR . . . .
H14C H 1.0134 0.8073 0.5176 0.117 Uiso 1 1 calc GR . . . .
C17 C 0.5064(3) 1.1318(4) 0.5301(3) 0.0999(16) Uani 1 1 d . . . . .
H17A H 0.4797 1.1586 0.4731 0.150 Uiso 1 1 calc GR . . . .
H17B H 0.4746 1.1772 0.5609 0.150 Uiso 1 1 calc GR . . . .
H17C H 0.4850 1.0764 0.5547 0.150 Uiso 1 1 calc GR . . . .
C44 C 0.7080(4) 0.4940(4) 0.5460(3) 0.1007(17) Uani 1 1 d . . . . .
H44A H 0.7132 0.5552 0.5168 0.151 Uiso 1 1 calc GR . . . .
H44B H 0.6328 0.4941 0.5416 0.151 Uiso 1 1 calc GR . . . .
H44C H 0.7577 0.4475 0.5217 0.151 Uiso 1 1 calc GR . . . .
C45 C 0.7396(5) 0.3745(3) 0.6820(4) 0.1128(19) Uani 1 1 d . . . . .
H45A H 0.8011 0.3289 0.6646 0.169 Uiso 1 1 calc GR . . . .
H45B H 0.6707 0.3664 0.6706 0.169 Uiso 1 1 calc GR . . . .
H45C H 0.7469 0.3656 0.7409 0.169 Uiso 1 1 calc GR . . . .
C29 C 0.5025(5) 1.1271(4) 0.7691(3) 0.119(2) Uani 1 1 d . . . . .
H29A H 0.4696 1.0788 0.7722 0.178 Uiso 1 1 calc GR . . . .
H29B H 0.4829 1.1742 0.7163 0.178 Uiso 1 1 calc GR . . . .
H29C H 0.4751 1.1556 0.8136 0.178 Uiso 1 1 calc GR . . . .
C18 C 0.6673(5) 1.1932(3) 0.4995(4) 0.137(2) Uani 1 1 d . . . . .
H18A H 0.7471 1.1757 0.5036 0.205 Uiso 1 1 calc GR . . . .
H18B H 0.6338 1.2366 0.5319 0.205 Uiso 1 1 calc GR . . . .
H18C H 0.6433 1.2227 0.4421 0.205 Uiso 1 1 calc GR . . . .
C30 C 0.6760(6) 1.1579(4) 0.7752(5) 0.160(3) Uani 1 1 d . . . . .
H30A H 0.6391 1.1931 0.8136 0.240 Uiso 1 1 calc GR . . . .
H30B H 0.6691 1.1999 0.7197 0.240 Uiso 1 1 calc GR . . . .
H30C H 0.7536 1.1281 0.7910 0.240 Uiso 1 1 calc GR . . . .
C66 C 0.8554(10) 0.1022(9) 0.9663(9) 0.319(9) Uani 1 1 d . . . . .
H66A H 0.8438 0.0418 0.9826 0.478 Uiso 1 1 calc GR . . . .
H66B H 0.8024 0.1448 0.9228 0.478 Uiso 1 1 calc GR . . . .
H66C H 0.8455 0.1270 1.0137 0.478 Uiso 1 1 calc DGR . . . .
C61 C 1.2145(7) 0.2445(7) 0.7639(5) 0.210(5) Uani 1 1 d . . . . .
H61A H 1.2210 0.2635 0.7042 0.316 Uiso 1 1 calc GR . . . .
H61B H 1.2669 0.1828 0.7866 0.316 Uiso 1 1 calc GR . . . .
H61C H 1.2301 0.2888 0.7872 0.316 Uiso 1 1 calc GR . . . .
C63 C 1.0963(8) 0.1528(7) 0.8214(6) 0.179(3) Uani 1 1 d . . . . .
H63A H 1.1530 0.1204 0.8655 0.215 Uiso 1 1 calc R . . . .
H63B H 1.1117 0.1177 0.7802 0.215 Uiso 1 1 calc R . . . .
C64 C 0.9851(10) 0.1564(9) 0.8566(6) 0.244(6) Uani 1 1 d D . . . .
H64A H 0.9497 0.2193 0.8630 0.292 Uiso 1 1 calc R . . . .
H64B H 0.9412 0.1493 0.8152 0.292 Uiso 1 1 calc R . . . .
C62 C 1.1004(9) 0.2422(7) 0.7848(6) 0.204(5) Uani 1 1 d . . . . .
H62A H 1.0694 0.2808 0.8225 0.245 Uiso 1 1 calc R . . . .
H62B H 1.0543 0.2696 0.7342 0.245 Uiso 1 1 calc R . . . .
C65 C 0.9760(14) 0.0911(12) 0.9337(9) 0.397(12) Uani 1 1 d D . . . .
H65A H 1.0201 0.0969 0.9757 0.476 Uiso 1 1 calc R . . . .
H65B H 1.0086 0.0278 0.9277 0.476 Uiso 1 1 calc DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge2 O1 1.8143(19) . ?
Ge2 N4 1.984(2) . ?
Ge2 N3 2.076(2) . ?
Ge1 O1 1.807(2) . ?
Ge1 N1 2.090(2) . ?
Ge1 N2 1.981(2) . ?
N4 C32 1.372(3) . ?
N4 C49 1.437(3) . ?
N3 C31 1.310(3) . ?
N3 C37 1.438(3) . ?
N1 C1 1.305(3) . ?
N1 C7 1.453(3) . ?
N2 C2 1.369(3) . ?
N2 C19 1.437(4) . ?
C32 C31 1.466(3) . ?
C32 C33 1.370(4) . ?
C1 C2 1.468(4) . ?
C1 C6 1.478(3) . ?
C49 C54 1.403(4) . ?
C49 C50 1.415(4) . ?
C2 C3 1.373(4) . ?
C31 C36 1.469(4) . ?
C54 C55 1.522(4) . ?
C54 C53 1.401(4) . ?
C7 C12 1.389(4) . ?
C7 C8 1.394(4) . ?
C46 C38 1.512(4) . ?
C46 C47 1.533(4) . ?
C46 C48 1.534(4) . ?
C50 C58 1.524(4) . ?
C50 C51 1.393(4) . ?
C24 C19 1.400(4) . ?
C24 C25 1.516(4) . ?
C24 C23 1.392(4) . ?
C37 C38 1.404(4) . ?
C37 C42 1.411(4) . ?
C38 C39 1.396(4) . ?
C19 C20 1.408(4) . ?
C25 C27 1.527(4) . ?
C25 C26 1.529(4) . ?
C55 C56 1.523(4) . ?
C55 C57 1.535(4) . ?
C33 C34 1.482(4) . ?
C53 C52 1.371(4) . ?
C12 C13 1.509(5) . ?
C12 C11 1.405(4) . ?
C8 C9 1.407(5) . ?
C8 C16 1.505(6) . ?
C36 C35 1.510(4) . ?
C3 C4 1.503(4) . ?
C42 C43 1.518(5) . ?
C42 C41 1.392(4) . ?
C58 C60 1.524(5) . ?
C58 C59 1.528(4) . ?
C51 C52 1.378(5) . ?
C6 C5 1.493(4) . ?
C23 C22 1.378(5) . ?
C34 C35 1.487(5) . ?
C5 C4 1.505(4) . ?
C22 C21 1.378(5) . ?
C43 C44 1.519(5) . ?
C43 C45 1.509(6) . ?
C39 C40 1.375(5) . ?
C20 C21 1.395(5) . ?
C20 C28 1.524(5) . ?
C13 C15 1.515(5) . ?
C13 C14 1.533(5) . ?
C11 C10 1.359(6) . ?
C41 C40 1.377(5) . ?
C9 C10 1.370(6) . ?
C16 C17 1.537(6) . ?
C16 C18 1.549(6) . ?
C28 C29 1.494(7) . ?
C28 C30 1.509(7) . ?
C66 C65 1.589(15) . ?
C61 C62 1.503(11) . ?
C63 C64 1.507(12) . ?
C63 C62 1.397(11) . ?
C64 C65 1.447(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ge2 N4 101.38(9) . . ?
O1 Ge2 N3 92.74(9) . . ?
N4 Ge2 N3 78.73(9) . . ?
O1 Ge1 N1 98.00(9) . . ?
O1 Ge1 N2 96.87(10) . . ?
N2 Ge1 N1 78.42(9) . . ?
Ge1 O1 Ge2 121.17(11) . . ?
C32 N4 Ge2 116.91(16) . . ?
C32 N4 C49 119.27(19) . . ?
C49 N4 Ge2 119.54(16) . . ?
C31 N3 Ge2 115.40(17) . . ?
C31 N3 C37 122.0(2) . . ?
C37 N3 Ge2 122.52(17) . . ?
C1 N1 Ge1 114.86(18) . . ?
C1 N1 C7 120.6(2) . . ?
C7 N1 Ge1 123.49(16) . . ?
C2 N2 Ge1 117.77(19) . . ?
C2 N2 C19 119.0(2) . . ?
C19 N2 Ge1 121.61(17) . . ?
N4 C32 C31 113.8(2) . . ?
C33 C32 N4 127.3(2) . . ?
C33 C32 C31 118.9(2) . . ?
N1 C1 C2 116.0(2) . . ?
N1 C1 C6 125.0(3) . . ?
C2 C1 C6 118.8(2) . . ?
C54 C49 N4 120.1(2) . . ?
C54 C49 C50 120.9(2) . . ?
C50 C49 N4 118.8(3) . . ?
N2 C2 C1 112.9(2) . . ?
N2 C2 C3 127.1(3) . . ?
C3 C2 C1 119.8(2) . . ?
N3 C31 C32 115.2(2) . . ?
N3 C31 C36 125.4(2) . . ?
C32 C31 C36 119.4(2) . . ?
C49 C54 C55 121.9(2) . . ?
C53 C54 C49 118.0(3) . . ?
C53 C54 C55 120.0(3) . . ?
C12 C7 N1 119.7(3) . . ?
C12 C7 C8 121.9(3) . . ?
C8 C7 N1 118.4(3) . . ?
C38 C46 C47 111.5(2) . . ?
C38 C46 C48 111.2(3) . . ?
C47 C46 C48 110.6(2) . . ?
C49 C50 C58 122.5(2) . . ?
C51 C50 C49 118.2(3) . . ?
C51 C50 C58 119.2(3) . . ?
C19 C24 C25 121.8(2) . . ?
C23 C24 C19 118.5(3) . . ?
C23 C24 C25 119.7(3) . . ?
C38 C37 N3 120.4(2) . . ?
C38 C37 C42 121.8(2) . . ?
C42 C37 N3 117.7(2) . . ?
C37 C38 C46 123.1(2) . . ?
C39 C38 C46 119.4(3) . . ?
C39 C38 C37 117.5(3) . . ?
C24 C19 N2 120.1(3) . . ?
C24 C19 C20 121.1(3) . . ?
C20 C19 N2 118.8(3) . . ?
C24 C25 C27 112.7(2) . . ?
C24 C25 C26 110.3(3) . . ?
C27 C25 C26 109.6(3) . . ?
C54 C55 C56 113.6(2) . . ?
C54 C55 C57 110.5(2) . . ?
C56 C55 C57 109.6(3) . . ?
C32 C33 C34 123.0(2) . . ?
C52 C53 C54 121.4(3) . . ?
C7 C12 C13 122.8(3) . . ?
C7 C12 C11 117.6(3) . . ?
C11 C12 C13 119.6(3) . . ?
C7 C8 C9 117.6(4) . . ?
C7 C8 C16 122.5(3) . . ?
C9 C8 C16 119.9(3) . . ?
C31 C36 C35 114.0(2) . . ?
C2 C3 C4 121.8(3) . . ?
C37 C42 C43 122.0(3) . . ?
C41 C42 C37 117.4(3) . . ?
C41 C42 C43 120.6(3) . . ?
C50 C58 C60 112.7(3) . . ?
C50 C58 C59 110.8(3) . . ?
C60 C58 C59 111.6(3) . . ?
C52 C51 C50 121.2(3) . . ?
C53 C52 C51 120.2(3) . . ?
C1 C6 C5 113.5(3) . . ?
C22 C23 C24 121.3(3) . . ?
C33 C34 C35 112.9(3) . . ?
C6 C5 C4 111.1(3) . . ?
C21 C22 C23 119.7(3) . . ?
C42 C43 C44 113.4(3) . . ?
C45 C43 C42 111.0(4) . . ?
C45 C43 C44 111.3(4) . . ?
C3 C4 C5 112.2(3) . . ?
C40 C39 C38 121.6(3) . . ?
C19 C20 C28 122.3(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C28 119.8(3) . . ?
C12 C13 C15 112.1(3) . . ?
C12 C13 C14 112.0(3) . . ?
C15 C13 C14 110.7(3) . . ?
C10 C11 C12 121.8(4) . . ?
C40 C41 C42 121.8(3) . . ?
C10 C9 C8 121.4(4) . . ?
C39 C40 C41 119.8(3) . . ?
C34 C35 C36 111.7(3) . . ?
C8 C16 C17 111.6(4) . . ?
C8 C16 C18 110.9(4) . . ?
C17 C16 C18 110.4(4) . . ?
C22 C21 C20 121.5(3) . . ?
C11 C10 C9 119.7(3) . . ?
C29 C28 C20 113.0(3) . . ?
C29 C28 C30 110.2(4) . . ?
C30 C28 C20 111.9(5) . . ?
C62 C63 C64 110.3(10) . . ?
C65 C64 C63 119.8(12) . . ?
C63 C62 C61 112.9(9) . . ?
C64 C65 C66 115.7(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 2145451'
loop_
_audit_author_name
_audit_author_address
'Wenyuan Wang'
;Northwest University China
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H164 Ge4 N8 O2'
_chemical_formula_weight         2040.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5487 0.7176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4853(5)
_cell_length_b                   24.7376(13)
_cell_length_c                   34.1042(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11377.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9021
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      54.84

_exptl_crystal_description       block
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             4336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.089
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142714
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         54.911
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21579
_reflns_number_gt                19183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+3.3558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21579
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.02648(3) 0.56647(2) 0.63339(2) 0.02569(10) Uani 1 1 d . . . . .
Ge2 Ge 0.13929(3) 0.67769(2) 0.63963(2) 0.03025(11) Uani 1 1 d . . . . .
Ge3 Ge 0.52449(4) 0.65907(2) 0.90171(2) 0.03276(12) Uani 1 1 d . . . . .
Ge4 Ge 0.38646(4) 0.56597(2) 0.87154(2) 0.03648(13) Uani 1 1 d . . . . .
O1 O 0.0730(2) 0.62792(9) 0.61098(8) 0.0326(6) Uani 1 1 d . . . . .
O2 O 0.4718(2) 0.62071(12) 0.86135(9) 0.0431(7) Uani 1 1 d . . . . .
N1 N 0.1210(2) 0.51216(11) 0.61034(10) 0.0271(7) Uani 1 1 d . . . . .
N5 N 0.5973(2) 0.71309(11) 0.86612(10) 0.0290(7) Uani 1 1 d . . . . .
N3 N 0.0383(2) 0.73945(12) 0.63993(10) 0.0299(7) Uani 1 1 d . . . . .
N2 N -0.0490(2) 0.54283(11) 0.58433(10) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.1829(2) 0.72142(11) 0.59232(10) 0.0258(7) Uani 1 1 d . . . . .
C49 C 0.2767(3) 0.71178(14) 0.57289(12) 0.0271(8) Uani 1 1 d . . . . .
N6 N 0.6628(2) 0.62892(12) 0.90201(10) 0.0297(7) Uani 1 1 d . . . . .
N7 N 0.2580(3) 0.60062(13) 0.85366(10) 0.0336(8) Uani 1 1 d . . . . .
C1 C 0.0942(3) 0.48967(14) 0.57597(12) 0.0294(9) Uani 1 1 d . . . . .
C37 C -0.0167(3) 0.75397(14) 0.67439(12) 0.0316(9) Uani 1 1 d . . . . .
N8 N 0.3789(3) 0.53992(13) 0.81500(11) 0.0369(8) Uani 1 1 d . . . . .
C19 C -0.1504(3) 0.55828(14) 0.57733(12) 0.0279(8) Uani 1 1 d . . . . .
C2 C -0.0026(3) 0.50775(13) 0.56139(12) 0.0273(8) Uani 1 1 d . . . . .
C61 C 0.6901(3) 0.70173(14) 0.85833(12) 0.0277(8) Uani 1 1 d . . . . .
C32 C 0.1301(3) 0.76533(13) 0.58427(11) 0.0245(8) Uani 1 1 d . . . . .
C31 C 0.0489(3) 0.77613(14) 0.61135(12) 0.0273(8) Uani 1 1 d . . . . .
C24 C -0.1713(3) 0.60262(15) 0.55292(13) 0.0301(9) Uani 1 1 d . . . . .
C50 C 0.3638(3) 0.73078(15) 0.59091(12) 0.0330(9) Uani 1 1 d . . . . .
C38 C -0.1126(3) 0.73327(15) 0.68009(13) 0.0351(9) Uani 1 1 d . . . . .
C55 C 0.1865(3) 0.66375(15) 0.51642(13) 0.0328(9) Uani 1 1 d . . . . .
H55 H 0.1280 0.6756 0.5323 0.039 Uiso 1 1 calc R U . . .
C54 C 0.2799(3) 0.68275(15) 0.53758(12) 0.0291(8) Uani 1 1 d . . . . .
C20 C -0.2264(3) 0.52956(15) 0.59645(13) 0.0316(9) Uani 1 1 d . . . . .
C67 C 0.5493(3) 0.76189(14) 0.85358(13) 0.0313(9) Uani 1 1 d . . . . .
C23 C -0.2713(3) 0.61733(16) 0.54827(14) 0.0375(10) Uani 1 1 d . . . . .
H23 H -0.2876 0.6472 0.5320 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1947(3) 0.48605(13) 0.63426(12) 0.0286(8) Uani 1 1 d . . . . .
C25 C -0.0906(3) 0.63332(15) 0.53095(13) 0.0308(9) Uani 1 1 d . . . . .
H25 H -0.0250 0.6196 0.5403 0.037 Uiso 1 1 calc R U . . .
C62 C 0.7298(3) 0.65403(15) 0.87833(12) 0.0304(9) Uani 1 1 d . . . . .
C33 C 0.1494(3) 0.80253(15) 0.55250(13) 0.0336(9) Uani 1 1 d . . . . .
H33A H 0.1221 0.7866 0.5282 0.040 Uiso 1 1 calc R U . . .
H33B H 0.2222 0.8051 0.5491 0.040 Uiso 1 1 calc R U . . .
C88 C 0.6741(3) 0.51297(16) 0.88710(14) 0.0414(11) Uani 1 1 d . . . . .
H88 H 0.6392 0.5418 0.8718 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0275(3) 0.78898(15) 0.70211(12) 0.0352(9) Uani 1 1 d . . . . .
C12 C 0.2939(3) 0.50276(15) 0.63292(13) 0.0332(9) Uani 1 1 d . . . . .
C28 C -0.2042(3) 0.48188(16) 0.62352(14) 0.0372(10) Uani 1 1 d . . . . .
H28 H -0.1308 0.4801 0.6273 0.045 Uiso 1 1 calc R U . . .
C21 C -0.3241(3) 0.54574(16) 0.59036(15) 0.0393(10) Uani 1 1 d . . . . .
H21 H -0.3763 0.5263 0.6027 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1825(4) 0.60257(17) 0.51283(15) 0.0440(11) Uani 1 1 d . . . . .
H56A H 0.2414 0.5897 0.4988 0.066 Uiso 1 1 calc R U . . .
H56B H 0.1228 0.5921 0.4983 0.066 Uiso 1 1 calc R U . . .
H56C H 0.1807 0.5864 0.5391 0.066 Uiso 1 1 calc R U . . .
C68 C 0.5016(3) 0.76401(15) 0.81704(13) 0.0337(9) Uani 1 1 d . . . . .
C97 C 0.1871(3) 0.61963(19) 0.88129(13) 0.0387(10) Uani 1 1 d . . . . .
C39 C -0.1639(4) 0.74904(18) 0.71392(15) 0.0466(12) Uani 1 1 d . . . . .
H39 H -0.2291 0.7358 0.7182 0.056 Uiso 1 1 calc R U . . .
C58 C 0.3608(3) 0.76321(17) 0.62902(14) 0.0422(10) Uani 1 1 d . . . . .
H58 H 0.2942 0.7571 0.6411 0.051 Uiso 1 1 calc R U . . .
C73 C 0.5087(3) 0.71877(17) 0.78720(13) 0.0371(10) Uani 1 1 d . . . . .
H73 H 0.5451 0.6880 0.7996 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1439(3) 0.44848(16) 0.55586(14) 0.0420(10) Uani 1 1 d . . . . .
H6 H 0.2024 0.4336 0.5670 0.050 Uiso 1 1 calc R U . . .
C118 C 0.5547(4) 0.56936(18) 0.76884(14) 0.0451(11) Uani 1 1 d . . . . .
H118 H 0.5067 0.5935 0.7828 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1647(3) 0.44484(15) 0.65987(14) 0.0380(10) Uani 1 1 d . . . . .
C9 C 0.2366(4) 0.42067(16) 0.68383(14) 0.0456(12) Uani 1 1 d . . . . .
H9 H 0.2173 0.3928 0.7014 0.055 Uiso 1 1 calc R U . . .
C53 C 0.3724(3) 0.67303(18) 0.52128(14) 0.0414(10) Uani 1 1 d . . . . .
H53 H 0.3767 0.6525 0.4978 0.050 Uiso 1 1 calc R U . . .
C102 C 0.1786(3) 0.6756(2) 0.88921(14) 0.0444(11) Uani 1 1 d . . . . .
C80 C 0.7123(3) 0.53833(16) 0.92439(13) 0.0355(10) Uani 1 1 d . . . . .
C11 C 0.3626(4) 0.47672(17) 0.65742(14) 0.0418(10) Uani 1 1 d . . . . .
H11 H 0.4303 0.4873 0.6566 0.050 Uiso 1 1 calc R U . . .
C109 C 0.4427(4) 0.49780(15) 0.79986(14) 0.0430(11) Uani 1 1 d . . . . .
C10 C 0.3336(4) 0.43621(18) 0.68255(14) 0.0441(11) Uani 1 1 d . . . . .
H10 H 0.3811 0.4191 0.6990 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3287(3) 0.54699(18) 0.60569(14) 0.0404(11) Uani 1 1 d . . . . .
H16 H 0.2681 0.5654 0.5953 0.048 Uiso 1 1 calc R U . . .
C51 C 0.4543(3) 0.72113(18) 0.57283(14) 0.0401(10) Uani 1 1 d . . . . .
H51 H 0.5135 0.7345 0.5844 0.048 Uiso 1 1 calc R U . . .
C110 C 0.5297(4) 0.51138(17) 0.77932(14) 0.0443(11) Uani 1 1 d . . . . .
C65 C 0.8660(3) 0.7257(2) 0.84043(18) 0.0551(14) Uani 1 1 d . . . . .
H65A H 0.9033 0.7409 0.8180 0.066 Uiso 1 1 calc R U . . .
H65B H 0.8856 0.7460 0.8642 0.066 Uiso 1 1 calc R U . . .
C79 C 0.7031(3) 0.59406(16) 0.93164(13) 0.0327(9) Uani 1 1 d . . . . .
C29 C -0.2515(5) 0.4880(2) 0.66353(16) 0.0571(14) Uani 1 1 d . . . . .
H29A H -0.3237 0.4904 0.6606 0.086 Uiso 1 1 calc R U . . .
H29B H -0.2266 0.5209 0.6761 0.086 Uiso 1 1 calc R U . . .
H29C H -0.2349 0.4566 0.6797 0.086 Uiso 1 1 calc R U . . .
C22 C -0.3464(3) 0.58924(17) 0.56686(15) 0.0425(11) Uani 1 1 d . . . . .
H22 H -0.4135 0.6000 0.5634 0.051 Uiso 1 1 calc R U . . .
C27 C -0.0939(4) 0.69389(16) 0.53878(15) 0.0415(11) Uani 1 1 d . . . . .
H27A H -0.1577 0.7085 0.5299 0.062 Uiso 1 1 calc R U . . .
H27B H -0.0399 0.7117 0.5245 0.062 Uiso 1 1 calc R U . . .
H27C H -0.0864 0.7005 0.5670 0.062 Uiso 1 1 calc R U . . .
C72 C 0.5488(3) 0.80655(15) 0.87895(14) 0.0375(10) Uani 1 1 d . . . . .
C46 C -0.1637(3) 0.69746(17) 0.65019(15) 0.0434(11) Uani 1 1 d . . . . .
H46 H -0.1124 0.6848 0.6311 0.052 Uiso 1 1 calc R U . . .
C84 C 0.7359(3) 0.61730(18) 0.96712(14) 0.0411(10) Uani 1 1 d . . . . .
C81 C 0.7598(4) 0.50711(19) 0.95270(15) 0.0449(11) Uani 1 1 d . . . . .
H81 H 0.7675 0.4694 0.9484 0.054 Uiso 1 1 calc R U . . .
C92 C 0.3021(3) 0.55763(16) 0.79414(13) 0.0372(10) Uani 1 1 d . . . . .
C52 C 0.4591(3) 0.6924(2) 0.53831(15) 0.0455(11) Uani 1 1 d . . . . .
H52 H 0.5214 0.6858 0.5262 0.055 Uiso 1 1 calc R U . . .
C69 C 0.4503(3) 0.81143(18) 0.80732(16) 0.0473(12) Uani 1 1 d . . . . .
H69 H 0.4161 0.8133 0.7830 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1312(4) 0.81179(16) 0.69680(14) 0.0412(10) Uani 1 1 d . . . . .
H43 H 0.1540 0.8016 0.6699 0.049 Uiso 1 1 calc R U . . .
C91 C 0.2326(3) 0.59181(16) 0.81564(13) 0.0344(9) Uani 1 1 d . . . . .
C40 C -0.1219(4) 0.78309(19) 0.74088(15) 0.0499(12) Uani 1 1 d . . . . .
H40 H -0.1584 0.7934 0.7635 0.060 Uiso 1 1 calc R U . . .
C41 C -0.0268(4) 0.80256(17) 0.73540(14) 0.0457(11) Uani 1 1 d . . . . .
H41 H 0.0019 0.8255 0.7546 0.055 Uiso 1 1 calc R U . . .
C64 C 0.8936(3) 0.6676(2) 0.84545(17) 0.0522(13) Uani 1 1 d . . . . .
H64A H 0.8887 0.6490 0.8198 0.063 Uiso 1 1 calc R U . . .
H64B H 0.9634 0.6652 0.8544 0.063 Uiso 1 1 calc R U . . .
C36 C -0.0067(3) 0.82473(17) 0.60726(14) 0.0420(10) Uani 1 1 d D . . . .
H36A H -0.0614 0.8316 0.6246 0.050 Uiso 1 1 d R U . A .
C111 C 0.5917(5) 0.4695(2) 0.76665(17) 0.0586(15) Uani 1 1 d . . . . .
H111 H 0.6509 0.4777 0.7528 0.070 Uiso 1 1 calc R U . . .
C48 C -0.2414(4) 0.7300(2) 0.62738(19) 0.0630(16) Uani 1 1 d . . . . .
H48A H -0.2680 0.7078 0.6060 0.095 Uiso 1 1 calc R U . . .
H48B H -0.2106 0.7625 0.6165 0.095 Uiso 1 1 calc R U . . .
H48C H -0.2954 0.7404 0.6451 0.095 Uiso 1 1 calc R U . . .
C103 C 0.2427(3) 0.71663(18) 0.86937(16) 0.0475(12) Uani 1 1 d . . . . .
H103 H 0.2954 0.6968 0.8546 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0975(4) 0.62213(19) 0.48698(14) 0.0454(11) Uani 1 1 d . . . . .
H26A H -0.0887 0.5834 0.4822 0.068 Uiso 1 1 calc R U . . .
H26B H -0.0456 0.6424 0.4732 0.068 Uiso 1 1 calc R U . . .
H26C H -0.1627 0.6335 0.4773 0.068 Uiso 1 1 calc R U . . .
C114 C 0.4175(4) 0.44337(17) 0.80757(16) 0.0533(13) Uani 1 1 d . . . . .
C57 C 0.1784(4) 0.69012(18) 0.47596(14) 0.0446(11) Uani 1 1 d . . . . .
H57A H 0.1782 0.7295 0.4789 0.067 Uiso 1 1 calc R U . . .
H57B H 0.1168 0.6785 0.4633 0.067 Uiso 1 1 calc R U . . .
H57C H 0.2351 0.6792 0.4598 0.067 Uiso 1 1 calc R U . . .
C66 C 0.7562(3) 0.73336(18) 0.83340(17) 0.0476(12) Uani 1 1 d . . . . .
H66A H 0.7404 0.7721 0.8371 0.057 Uiso 1 1 calc R U . . .
H66B H 0.7419 0.7242 0.8057 0.057 Uiso 1 1 calc R U . . .
C90 C 0.7580(5) 0.4910(2) 0.86151(18) 0.0637(15) Uani 1 1 d . . . . .
H90A H 0.8020 0.5207 0.8539 0.096 Uiso 1 1 calc R U . . .
H90B H 0.7300 0.4743 0.8379 0.096 Uiso 1 1 calc R U . . .
H90C H 0.7956 0.4640 0.8763 0.096 Uiso 1 1 calc R U . . .
C82 C 0.7958(4) 0.5294(2) 0.98677(16) 0.0525(13) Uani 1 1 d . . . . .
H82 H 0.8299 0.5074 1.0052 0.063 Uiso 1 1 calc R U . . .
C85 C 0.7161(4) 0.6766(2) 0.97646(16) 0.0523(12) Uani 1 1 d . . . . .
H85 H 0.6886 0.6936 0.9522 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0576(4) 0.42590(18) 0.66265(17) 0.0516(13) Uani 1 1 d . . . . .
H13 H 0.0187 0.4467 0.6428 0.062 Uiso 1 1 calc R U . . .
C75 C 0.5695(4) 0.7384(2) 0.75207(15) 0.0558(13) Uani 1 1 d . . . . .
H75A H 0.5335 0.7674 0.7386 0.084 Uiso 1 1 calc R U . . .
H75B H 0.5803 0.7083 0.7339 0.084 Uiso 1 1 calc R U . . .
H75C H 0.6337 0.7521 0.7612 0.084 Uiso 1 1 calc R U . . .
C93 C 0.2792(4) 0.5429(2) 0.75478(16) 0.0587(14) Uani 1 1 d . . . . .
H93A H 0.2606 0.5042 0.7549 0.070 Uiso 1 1 calc R U . . .
H93B H 0.3411 0.5461 0.7393 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3907(3) 0.58994(18) 0.62612(16) 0.0478(12) Uani 1 1 d . . . . .
H18A H 0.3545 0.6037 0.6490 0.072 Uiso 1 1 calc R U . . .
H18B H 0.4038 0.6197 0.6079 0.072 Uiso 1 1 calc R U . . .
H18C H 0.4537 0.5741 0.6347 0.072 Uiso 1 1 calc R U . . .
C34 C 0.1099(5) 0.85782(17) 0.55628(17) 0.0586(15) Uani 1 1 d D . . . .
H34C H 0.1085 0.8750 0.5301 0.070 Uiso 0.79(2) 1 d R U P A 2
H34D H 0.1552 0.8792 0.5731 0.070 Uiso 0.79(2) 1 d R U P A 2
H34A H 0.1674 0.8827 0.5562 0.070 Uiso 0.21(2) 1 d R U P A 1
H34B H 0.0714 0.8656 0.5322 0.070 Uiso 0.21(2) 1 d R U P A 1
C74 C 0.4071(3) 0.69810(18) 0.77405(15) 0.0443(11) Uani 1 1 d . . . . .
H74A H 0.3738 0.6805 0.7962 0.066 Uiso 1 1 calc R U . . .
H74B H 0.4155 0.6720 0.7527 0.066 Uiso 1 1 calc R U . . .
H74C H 0.3668 0.7285 0.7649 0.066 Uiso 1 1 calc R U . . .
C119 C 0.5425(4) 0.5786(2) 0.72468(15) 0.0588(14) Uani 1 1 d . . . . .
H11A H 0.5898 0.5558 0.7104 0.088 Uiso 1 1 calc R U . . .
H11B H 0.5552 0.6166 0.7186 0.088 Uiso 1 1 calc R U . . .
H11C H 0.4748 0.5691 0.7168 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3850(4) 0.5243(2) 0.57059(15) 0.0525(12) Uani 1 1 d . . . . .
H17A H 0.4428 0.5040 0.5798 0.079 Uiso 1 1 calc R U . . .
H17B H 0.4071 0.5542 0.5538 0.079 Uiso 1 1 calc R U . . .
H17C H 0.3413 0.5003 0.5556 0.079 Uiso 1 1 calc R U . . .
C63 C 0.8291(4) 0.64017(19) 0.87406(17) 0.0536(14) Uani 1 1 d . . . . .
H63 H 0.8561 0.6123 0.8900 0.064 Uiso 1 1 calc R U . . .
C60 C 0.3704(5) 0.82346(19) 0.62159(17) 0.0653(16) Uani 1 1 d . . . . .
H60A H 0.3668 0.8429 0.6466 0.098 Uiso 1 1 calc R U . . .
H60B H 0.3164 0.8354 0.6044 0.098 Uiso 1 1 calc R U . . .
H60C H 0.4342 0.8309 0.6090 0.098 Uiso 1 1 calc R U . . .
C76 C 0.6037(4) 0.80547(17) 0.91786(14) 0.0447(11) Uani 1 1 d D . . . .
H76 H 0.6068 0.7673 0.9275 0.054 Uiso 0.54(3) 1 d R U P B 1
H76A H 0.6396 0.7701 0.9183 0.054 Uiso 0.46(3) 1 d R U P B 2
C71 C 0.4970(3) 0.85262(16) 0.86763(17) 0.0482(12) Uani 1 1 d . . . . .
H71 H 0.4952 0.8829 0.8847 0.058 Uiso 1 1 calc R U . . .
C96 C 0.1445(4) 0.6095(2) 0.79704(15) 0.0534(13) Uani 1 1 d . . . . .
H96 H 0.0967 0.6292 0.8117 0.064 Uiso 1 1 calc R U . . .
C83 C 0.7826(4) 0.5836(2) 0.99416(15) 0.0526(13) Uani 1 1 d . . . . .
H83 H 0.8057 0.5983 1.0182 0.063 Uiso 1 1 calc R U . . .
C120 C 0.6590(4) 0.5851(2) 0.78167(17) 0.0579(14) Uani 1 1 d . . . . .
H12A H 0.6641 0.5822 0.8103 0.087 Uiso 1 1 calc R U . . .
H12B H 0.6727 0.6223 0.7736 0.087 Uiso 1 1 calc R U . . .
H12C H 0.7072 0.5607 0.7694 0.087 Uiso 1 1 calc R U . . .
C47 C -0.2111(4) 0.6475(2) 0.6687(2) 0.0646(17) Uani 1 1 d . . . . .
H47A H -0.2648 0.6587 0.6863 0.097 Uiso 1 1 calc R U . . .
H47B H -0.1610 0.6275 0.6837 0.097 Uiso 1 1 calc R U . . .
H47C H -0.2380 0.6242 0.6480 0.097 Uiso 1 1 calc R U . . .
C98 C 0.1276(4) 0.5814(2) 0.90109(17) 0.0576(14) Uani 1 1 d . . . . .
C45 C 0.1317(5) 0.8738(2) 0.6992(2) 0.0729(18) Uani 1 1 d . . . . .
H45A H 0.1209 0.8851 0.7264 0.109 Uiso 1 1 calc R U . . .
H45B H 0.0787 0.8884 0.6826 0.109 Uiso 1 1 calc R U . . .
H45C H 0.1959 0.8875 0.6901 0.109 Uiso 1 1 calc R U . . .
C113 C 0.4822(6) 0.40314(19) 0.7941(2) 0.0698(19) Uani 1 1 d . . . . .
H113 H 0.4668 0.3662 0.7988 0.084 Uiso 1 1 calc R U . . .
C44 C 0.2038(4) 0.7877(2) 0.72576(18) 0.0626(15) Uani 1 1 d . . . . .
H44A H 0.2703 0.8020 0.7206 0.094 Uiso 1 1 calc R U . . .
H44B H 0.2044 0.7483 0.7230 0.094 Uiso 1 1 calc R U . . .
H44C H 0.1837 0.7973 0.7525 0.094 Uiso 1 1 calc R U . . .
C3 C -0.0436(4) 0.4832(2) 0.52616(15) 0.0488(12) Uani 1 1 d . . . . .
H3A H -0.0799 0.5115 0.5114 0.059 Uiso 1 1 calc R U . . .
H3B H -0.0927 0.4556 0.5343 0.059 Uiso 1 1 calc R U . . .
C89 C 0.5990(4) 0.46827(18) 0.89562(18) 0.0597(15) Uani 1 1 d . . . . .
H89A H 0.6328 0.4376 0.9079 0.090 Uiso 1 1 calc R U . . .
H89B H 0.5682 0.4565 0.8710 0.090 Uiso 1 1 calc R U . . .
H89C H 0.5477 0.4821 0.9134 0.090 Uiso 1 1 calc R U . . .
C70 C 0.4482(4) 0.85535(17) 0.83214(18) 0.0527(14) Uani 1 1 d . . . . .
H70 H 0.4134 0.8872 0.8249 0.063 Uiso 1 1 calc R U . . .
C30 C -0.2377(5) 0.42798(18) 0.60484(17) 0.0678(17) Uani 1 1 d . . . . .
H30A H -0.2180 0.3979 0.6218 0.102 Uiso 1 1 calc R U . . .
H30B H -0.2064 0.4239 0.5791 0.102 Uiso 1 1 calc R U . . .
H30C H -0.3100 0.4280 0.6018 0.102 Uiso 1 1 calc R U . . .
C105 C 0.2932(4) 0.7547(2) 0.8975(2) 0.0644(16) Uani 1 1 d . . . . .
H10A H 0.2434 0.7775 0.9103 0.097 Uiso 1 1 calc R U . . .
H10B H 0.3401 0.7775 0.8831 0.097 Uiso 1 1 calc R U . . .
H10C H 0.3290 0.7338 0.9174 0.097 Uiso 1 1 calc R U . . .
C112 C 0.5674(6) 0.4162(2) 0.7742(2) 0.074(2) Uani 1 1 d . . . . .
H112 H 0.6104 0.3882 0.7656 0.089 Uiso 1 1 calc R U . . .
C101 C 0.1091(4) 0.6912(3) 0.91727(17) 0.0677(16) Uani 1 1 d . . . . .
H101 H 0.1007 0.7284 0.9231 0.081 Uiso 1 1 calc R U . . .
C99 C 0.0599(4) 0.5992(3) 0.9286(2) 0.0754(19) Uani 1 1 d . . . . .
H99 H 0.0189 0.5738 0.9418 0.090 Uiso 1 1 calc R U . . .
C4 C 0.0281(4) 0.4573(2) 0.49907(17) 0.0639(16) Uani 1 1 d . . . . .
H4A H -0.0086 0.4321 0.4818 0.077 Uiso 1 1 calc R U . . .
H4B H 0.0576 0.4857 0.4822 0.077 Uiso 1 1 calc R U . . .
C106 C 0.1345(5) 0.5218(2) 0.8931(2) 0.0765(19) Uani 1 1 d . . . . .
H106 H 0.1903 0.5163 0.8742 0.092 Uiso 1 1 calc R U . . .
C115 C 0.3242(5) 0.4274(2) 0.82931(19) 0.0694(18) Uani 1 1 d . . . . .
H115 H 0.2908 0.4618 0.8374 0.083 Uiso 1 1 calc R U . . .
C94 C 0.2027(5) 0.5717(3) 0.73370(18) 0.083(2) Uani 1 1 d . . . . .
H94A H 0.2354 0.5994 0.7172 0.100 Uiso 1 1 calc R U . . .
H94B H 0.1700 0.5458 0.7158 0.100 Uiso 1 1 calc R U . . .
C14 C 0.0466(5) 0.3661(2) 0.6527(2) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.0659 0.3601 0.6253 0.117 Uiso 1 1 calc R U . . .
H14B H -0.0226 0.3551 0.6564 0.117 Uiso 1 1 calc R U . . .
H14C H 0.0894 0.3447 0.6700 0.117 Uiso 1 1 calc R U . . .
C15 C 0.0128(4) 0.4382(2) 0.7028(2) 0.0712(17) Uani 1 1 d . . . . .
H15A H 0.0533 0.4213 0.7233 0.107 Uiso 1 1 calc R U . . .
H15B H -0.0548 0.4237 0.7040 0.107 Uiso 1 1 calc R U . . .
H15C H 0.0111 0.4774 0.7068 0.107 Uiso 1 1 calc R U . . .
C104 C 0.1817(5) 0.7501(3) 0.8394(2) 0.0782(18) Uani 1 1 d . . . . .
H10D H 0.1488 0.7256 0.8210 0.117 Uiso 1 1 calc R U . . .
H10E H 0.2261 0.7743 0.8250 0.117 Uiso 1 1 calc R U . . .
H10F H 0.1317 0.7714 0.8534 0.117 Uiso 1 1 calc R U . . .
C77 C 0.7077(11) 0.8262(9) 0.9125(5) 0.066(4) Uani 0.54(3) 1 d D . P B 1
H77A H 0.7495 0.7974 0.9017 0.099 Uiso 0.54(3) 1 calc R U P B 1
H77B H 0.7343 0.8378 0.9379 0.099 Uiso 0.54(3) 1 calc R U P B 1
H77C H 0.7071 0.8570 0.8944 0.099 Uiso 0.54(3) 1 calc R U P B 1
C5 C 0.1081(5) 0.4275(3) 0.5180(2) 0.089(2) Uani 1 1 d . . . . .
H5A H 0.1650 0.4263 0.4997 0.106 Uiso 1 1 calc R U . . .
H5B H 0.0856 0.3899 0.5220 0.106 Uiso 1 1 calc R U . . .
C59 C 0.4381(5) 0.7441(2) 0.65871(17) 0.0699(17) Uani 1 1 d . . . . .
H59A H 0.5046 0.7488 0.6477 0.105 Uiso 1 1 calc R U . . .
H59B H 0.4270 0.7058 0.6647 0.105 Uiso 1 1 calc R U . . .
H59C H 0.4321 0.7654 0.6828 0.105 Uiso 1 1 calc R U . . .
C95 C 0.1263(6) 0.5982(4) 0.7562(2) 0.111(3) Uani 1 1 d . . . . .
H95A H 0.1111 0.6330 0.7431 0.133 Uiso 1 1 calc R U . . .
H95B H 0.0658 0.5757 0.7546 0.133 Uiso 1 1 calc R U . . .
C35 C 0.0099(9) 0.8598(4) 0.5737(3) 0.067(3) Uani 0.79(2) 1 d D U P A 2
H35A H -0.0037 0.8975 0.5818 0.081 Uiso 0.79(2) 1 calc R U P A 2
H35B H -0.0389 0.8503 0.5531 0.081 Uiso 0.79(2) 1 calc R U P A 2
C100 C 0.0515(4) 0.6528(4) 0.93698(18) 0.084(2) Uani 1 1 d . . . . .
H100 H 0.0059 0.6643 0.9565 0.101 Uiso 1 1 calc R U . . .
C117 C 0.3437(7) 0.3955(3) 0.8667(3) 0.108(3) Uani 1 1 d . . . . .
H11D H 0.3855 0.3641 0.8607 0.161 Uiso 1 1 calc R U . . .
H11E H 0.2806 0.3831 0.8777 0.161 Uiso 1 1 calc R U . . .
H11F H 0.3776 0.4186 0.8858 0.161 Uiso 1 1 calc R U . . .
C86 C 0.6376(6) 0.6820(3) 1.0084(2) 0.0815(19) Uani 1 1 d . . . . .
H86A H 0.5771 0.6631 1.0003 0.122 Uiso 1 1 calc R U . . .
H86B H 0.6228 0.7203 1.0127 0.122 Uiso 1 1 calc R U . . .
H86C H 0.6625 0.6660 1.0328 0.122 Uiso 1 1 calc R U . . .
C87 C 0.8089(5) 0.7074(3) 0.9873(3) 0.097(3) Uani 1 1 d . . . . .
H87A H 0.8351 0.6936 1.0122 0.145 Uiso 1 1 calc R U . . .
H87B H 0.7931 0.7459 0.9901 0.145 Uiso 1 1 calc R U . . .
H87C H 0.8588 0.7028 0.9667 0.145 Uiso 1 1 calc R U . . .
C116 C 0.2504(7) 0.3967(4) 0.8030(3) 0.121(3) Uani 1 1 d . . . . .
H11G H 0.2372 0.4179 0.7793 0.182 Uiso 1 1 calc R U . . .
H11H H 0.1882 0.3910 0.8173 0.182 Uiso 1 1 calc R U . . .
H11I H 0.2787 0.3616 0.7957 0.182 Uiso 1 1 calc R U . . .
C107 C 0.0396(6) 0.5010(3) 0.8732(3) 0.110(3) Uani 1 1 d . . . . .
H10G H -0.0180 0.5106 0.8893 0.164 Uiso 1 1 calc R U . . .
H10H H 0.0432 0.4617 0.8704 0.164 Uiso 1 1 calc R U . . .
H10I H 0.0331 0.5176 0.8472 0.164 Uiso 1 1 calc R U . . .
C108 C 0.1587(6) 0.4893(3) 0.9298(3) 0.127(4) Uani 1 1 d . . . . .
H10J H 0.2218 0.5018 0.9407 0.191 Uiso 1 1 calc R U . . .
H10K H 0.1638 0.4509 0.9230 0.191 Uiso 1 1 calc R U . . .
H10L H 0.1059 0.4943 0.9492 0.191 Uiso 1 1 calc R U . . .
C78 C 0.5498(13) 0.8414(11) 0.9494(4) 0.090(7) Uani 0.54(3) 1 d D . P B 1
H78A H 0.5574 0.8796 0.9425 0.134 Uiso 0.54(3) 1 calc R U P B 1
H78B H 0.5793 0.8348 0.9752 0.134 Uiso 0.54(3) 1 calc R U P B 1
H78C H 0.4792 0.8321 0.9501 0.134 Uiso 0.54(3) 1 calc R U P B 1
C35A C 0.052(2) 0.8723(7) 0.5899(8) 0.037(8) Uani 0.21(2) 1 d D U P A 1
H35C H 0.0044 0.9012 0.5823 0.045 Uiso 0.21(2) 1 calc R U P A 1
H35D H 0.0960 0.8872 0.6103 0.045 Uiso 0.21(2) 1 calc R U P A 1
C77A C 0.6846(14) 0.8485(8) 0.9200(7) 0.058(5) Uani 0.46(3) 1 d D . P B 2
H77D H 0.7275 0.8457 0.8969 0.087 Uiso 0.46(3) 1 calc R U P B 2
H77E H 0.7243 0.8430 0.9438 0.087 Uiso 0.46(3) 1 calc R U P B 2
H77F H 0.6541 0.8844 0.9208 0.087 Uiso 0.46(3) 1 calc R U P B 2
C78A C 0.5384(12) 0.8048(9) 0.9537(4) 0.065(5) Uani 0.46(3) 1 d D . P B 2
H78D H 0.4987 0.8380 0.9545 0.097 Uiso 0.46(3) 1 calc R U P B 2
H78E H 0.5798 0.8027 0.9773 0.097 Uiso 0.46(3) 1 calc R U P B 2
H78F H 0.4942 0.7734 0.9526 0.097 Uiso 0.46(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O1 1.813(2) . ?
Ge1 N1 2.011(3) . ?
Ge1 N2 2.044(3) . ?
Ge2 O1 1.808(3) . ?
Ge2 N4 2.030(3) . ?
Ge2 N3 2.047(3) . ?
Ge3 O2 1.817(3) . ?
Ge3 N6 2.008(3) . ?
Ge3 N5 2.055(3) . ?
Ge4 O2 1.811(3) . ?
Ge4 N7 2.026(3) . ?
Ge4 N8 2.036(4) . ?
N1 C1 1.347(5) . ?
N1 C7 1.439(5) . ?
N5 C61 1.311(5) . ?
N5 C67 1.435(5) . ?
N3 C31 1.339(5) . ?
N3 C37 1.436(5) . ?
N2 C2 1.325(5) . ?
N2 C19 1.440(5) . ?
N4 C32 1.328(5) . ?
N4 C49 1.448(5) . ?
C49 C54 1.403(6) . ?
C49 C50 1.406(6) . ?
N6 C62 1.362(5) . ?
N6 C79 1.436(5) . ?
N7 C91 1.359(6) . ?
N7 C97 1.423(6) . ?
C1 C6 1.399(5) . ?
C1 C2 1.467(5) . ?
C37 C38 1.404(6) . ?
C37 C42 1.414(6) . ?
N8 C92 1.330(5) . ?
N8 C109 1.446(5) . ?
C19 C24 1.406(5) . ?
C19 C20 1.408(5) . ?
C2 C3 1.456(6) . ?
C61 C66 1.459(6) . ?
C61 C62 1.464(5) . ?
C32 C33 1.445(5) . ?
C32 C31 1.457(5) . ?
C31 C36 1.424(5) . ?
C24 C23 1.406(6) . ?
C24 C25 1.524(5) . ?
C50 C51 1.389(6) . ?
C50 C58 1.528(6) . ?
C38 C39 1.400(6) . ?
C38 C46 1.516(6) . ?
C55 C56 1.519(6) . ?
C55 C54 1.526(6) . ?
C55 C57 1.530(6) . ?
C55 H55 1.0000 . ?
C54 C53 1.387(6) . ?
C20 C21 1.392(6) . ?
C20 C28 1.527(6) . ?
C67 C68 1.403(6) . ?
C67 C72 1.403(6) . ?
C23 C22 1.382(6) . ?
C23 H23 0.9500 . ?
C7 C12 1.402(6) . ?
C7 C8 1.402(6) . ?
C25 C27 1.523(5) . ?
C25 C26 1.528(6) . ?
C25 H25 1.0000 . ?
C62 C63 1.390(6) . ?
C33 C34 1.473(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C88 C80 1.509(6) . ?
C88 C89 1.527(7) . ?
C88 C90 1.528(7) . ?
C88 H88 1.0000 . ?
C42 C41 1.392(6) . ?
C42 C43 1.518(7) . ?
C12 C11 1.404(6) . ?
C12 C16 1.510(6) . ?
C28 C29 1.514(7) . ?
C28 C30 1.545(6) . ?
C28 H28 1.0000 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C68 C69 1.402(6) . ?
C68 C73 1.516(6) . ?
C97 C98 1.412(6) . ?
C97 C102 1.414(7) . ?
C39 C40 1.369(7) . ?
C39 H39 0.9500 . ?
C58 C60 1.518(6) . ?
C58 C59 1.528(7) . ?
C58 H58 1.0000 . ?
C73 C74 1.530(6) . ?
C73 C75 1.531(7) . ?
C73 H73 1.0000 . ?
C6 C5 1.473(7) . ?
C6 H6 0.9500 . ?
C118 C110 1.516(7) . ?
C118 C120 1.523(7) . ?
C118 C119 1.532(7) . ?
C118 H118 1.0000 . ?
C8 C9 1.402(6) . ?
C8 C13 1.522(7) . ?
C9 C10 1.364(7) . ?
C9 H9 0.9500 . ?
C53 C52 1.391(7) . ?
C53 H53 0.9500 . ?
C102 C101 1.394(7) . ?
C102 C103 1.496(7) . ?
C80 C81 1.392(6) . ?
C80 C79 1.406(6) . ?
C11 C10 1.375(7) . ?
C11 H11 0.9500 . ?
C109 C110 1.407(7) . ?
C109 C114 1.413(6) . ?
C10 H10 0.9500 . ?
C16 C18 1.521(6) . ?
C16 C17 1.524(7) . ?
C16 H16 1.0000 . ?
C51 C52 1.377(7) . ?
C51 H51 0.9500 . ?
C110 C111 1.401(6) . ?
C65 C64 1.493(7) . ?
C65 C66 1.512(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C79 C84 1.410(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 H22 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C72 C71 1.391(6) . ?
C72 C76 1.520(7) . ?
C46 C47 1.529(6) . ?
C46 C48 1.533(7) . ?
C46 H46 1.0000 . ?
C84 C83 1.394(7) . ?
C84 C85 1.524(7) . ?
C81 C82 1.375(7) . ?
C81 H81 0.9500 . ?
C92 C93 1.425(7) . ?
C92 C91 1.460(6) . ?
C52 H52 0.9500 . ?
C69 C70 1.377(7) . ?
C69 H69 0.9500 . ?
C43 C44 1.513(7) . ?
C43 C45 1.536(6) . ?
C43 H43 1.0000 . ?
C91 C96 1.416(7) . ?
C40 C41 1.383(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C64 C63 1.473(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C36 C35 1.453(8) . ?
C36 C35A 1.536(19) . ?
C36 H36A 0.9601 . ?
C111 C112 1.382(9) . ?
C111 H111 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C103 C105 1.507(7) . ?
C103 C104 1.550(8) . ?
C103 H103 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C114 C113 1.401(8) . ?
C114 C115 1.512(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C82 C83 1.374(8) . ?
C82 H82 0.9500 . ?
C85 C87 1.512(8) . ?
C85 C86 1.525(8) . ?
C85 H85 1.0000 . ?
C13 C14 1.524(7) . ?
C13 C15 1.527(8) . ?
C13 H13 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C93 C94 1.445(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C34 C35A 1.435(19) . ?
C34 C35 1.475(11) . ?
C34 H34C 0.9901 . ?
C34 H34D 0.9898 . ?
C34 H34A 0.9901 . ?
C34 H34B 0.9901 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C63 H63 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C76 C77 1.505(14) . ?
C76 C78A 1.506(13) . ?
C76 C77A 1.526(14) . ?
C76 C78 1.572(13) . ?
C76 H76 1.0002 . ?
C76 H76A 1.0000 . ?
C71 C70 1.380(8) . ?
C71 H71 0.9500 . ?
C96 C95 1.441(8) . ?
C96 H96 0.9500 . ?
C83 H83 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C98 C99 1.382(9) . ?
C98 C106 1.502(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C113 C112 1.373(10) . ?
C113 H113 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C3 C4 1.483(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C70 H70 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C112 H112 0.9500 . ?
C101 C100 1.398(9) . ?
C101 H101 0.9500 . ?
C99 C100 1.362(10) . ?
C99 H99 0.9500 . ?
C4 C5 1.457(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C106 C108 1.522(10) . ?
C106 C107 1.536(10) . ?
C106 H106 1.0000 . ?
C115 C117 1.523(9) . ?
C115 C116 1.541(9) . ?
C115 H115 1.0000 . ?
C94 C95 1.442(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C100 H100 0.9500 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ge1 N1 100.15(13) . . ?
O1 Ge1 N2 93.85(12) . . ?
N1 Ge1 N2 78.71(12) . . ?
O1 Ge2 N4 94.40(13) . . ?
O1 Ge2 N3 100.48(13) . . ?
N4 Ge2 N3 78.42(12) . . ?
O2 Ge3 N6 99.97(14) . . ?
O2 Ge3 N5 94.53(13) . . ?
N6 Ge3 N5 78.52(13) . . ?
O2 Ge4 N7 99.73(14) . . ?
O2 Ge4 N8 94.99(14) . . ?
N7 Ge4 N8 78.82(14) . . ?
Ge2 O1 Ge1 120.94(16) . . ?
Ge4 O2 Ge3 119.60(17) . . ?
C1 N1 C7 119.5(3) . . ?
C1 N1 Ge1 116.5(3) . . ?
C7 N1 Ge1 121.1(2) . . ?
C61 N5 C67 123.4(3) . . ?
C61 N5 Ge3 115.9(2) . . ?
C67 N5 Ge3 120.5(2) . . ?
C31 N3 C37 118.8(3) . . ?
C31 N3 Ge2 115.5(2) . . ?
C37 N3 Ge2 122.3(3) . . ?
C2 N2 C19 121.6(3) . . ?
C2 N2 Ge1 115.8(2) . . ?
C19 N2 Ge1 122.2(2) . . ?
C32 N4 C49 120.6(3) . . ?
C32 N4 Ge2 116.4(3) . . ?
C49 N4 Ge2 122.0(2) . . ?
C54 C49 C50 121.4(4) . . ?
C54 C49 N4 120.3(3) . . ?
C50 C49 N4 118.3(4) . . ?
C62 N6 C79 116.1(3) . . ?
C62 N6 Ge3 116.3(2) . . ?
C79 N6 Ge3 125.3(3) . . ?
C91 N7 C97 121.0(4) . . ?
C91 N7 Ge4 115.8(3) . . ?
C97 N7 Ge4 121.0(3) . . ?
N1 C1 C6 126.8(4) . . ?
N1 C1 C2 114.0(3) . . ?
C6 C1 C2 118.8(4) . . ?
C38 C37 C42 121.3(4) . . ?
C38 C37 N3 119.9(4) . . ?
C42 C37 N3 118.9(4) . . ?
C92 N8 C109 120.6(4) . . ?
C92 N8 Ge4 116.2(3) . . ?
C109 N8 Ge4 122.4(3) . . ?
C24 C19 C20 121.4(4) . . ?
C24 C19 N2 119.7(3) . . ?
C20 C19 N2 118.8(3) . . ?
N2 C2 C3 125.5(4) . . ?
N2 C2 C1 114.8(3) . . ?
C3 C2 C1 119.4(3) . . ?
N5 C61 C66 125.9(4) . . ?
N5 C61 C62 115.3(3) . . ?
C66 C61 C62 118.7(3) . . ?
N4 C32 C33 125.4(4) . . ?
N4 C32 C31 115.0(3) . . ?
C33 C32 C31 119.6(3) . . ?
N3 C31 C36 125.9(4) . . ?
N3 C31 C32 114.7(3) . . ?
C36 C31 C32 119.3(3) . . ?
C19 C24 C23 117.5(4) . . ?
C19 C24 C25 122.4(3) . . ?
C23 C24 C25 120.0(3) . . ?
C51 C50 C49 118.9(4) . . ?
C51 C50 C58 119.4(4) . . ?
C49 C50 C58 121.7(4) . . ?
C39 C38 C37 117.8(4) . . ?
C39 C38 C46 119.5(4) . . ?
C37 C38 C46 122.6(4) . . ?
C56 C55 C54 112.0(3) . . ?
C56 C55 C57 110.4(4) . . ?
C54 C55 C57 110.7(3) . . ?
C56 C55 H55 107.8 . . ?
C54 C55 H55 107.8 . . ?
C57 C55 H55 107.8 . . ?
C53 C54 C49 117.4(4) . . ?
C53 C54 C55 120.0(4) . . ?
C49 C54 C55 122.6(3) . . ?
C21 C20 C19 118.4(4) . . ?
C21 C20 C28 119.8(4) . . ?
C19 C20 C28 121.8(4) . . ?
C68 C67 C72 121.1(4) . . ?
C68 C67 N5 120.2(4) . . ?
C72 C67 N5 118.7(4) . . ?
C22 C23 C24 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C12 C7 C8 120.7(4) . . ?
C12 C7 N1 120.6(3) . . ?
C8 C7 N1 118.7(4) . . ?
C27 C25 C24 112.5(4) . . ?
C27 C25 C26 110.4(4) . . ?
C24 C25 C26 110.4(3) . . ?
C27 C25 H25 107.8 . . ?
C24 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
N6 C62 C63 126.1(4) . . ?
N6 C62 C61 113.7(3) . . ?
C63 C62 C61 120.1(4) . . ?
C32 C33 C34 117.4(4) . . ?
C32 C33 H33A 107.9 . . ?
C34 C33 H33A 107.9 . . ?
C32 C33 H33B 107.9 . . ?
C34 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C80 C88 C89 111.5(4) . . ?
C80 C88 C90 112.1(4) . . ?
C89 C88 C90 110.0(4) . . ?
C80 C88 H88 107.7 . . ?
C89 C88 H88 107.7 . . ?
C90 C88 H88 107.7 . . ?
C41 C42 C37 118.1(4) . . ?
C41 C42 C43 119.5(4) . . ?
C37 C42 C43 122.4(4) . . ?
C7 C12 C11 118.4(4) . . ?
C7 C12 C16 122.0(4) . . ?
C11 C12 C16 119.6(4) . . ?
C29 C28 C20 112.7(4) . . ?
C29 C28 C30 109.6(4) . . ?
C20 C28 C30 111.1(4) . . ?
C29 C28 H28 107.8 . . ?
C20 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C69 C68 C67 117.9(4) . . ?
C69 C68 C73 119.3(4) . . ?
C67 C68 C73 122.7(3) . . ?
C98 C97 C102 121.2(4) . . ?
C98 C97 N7 118.5(4) . . ?
C102 C97 N7 120.3(4) . . ?
C40 C39 C38 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C60 C58 C50 111.8(4) . . ?
C60 C58 C59 110.9(4) . . ?
C50 C58 C59 112.5(4) . . ?
C60 C58 H58 107.1 . . ?
C50 C58 H58 107.1 . . ?
C59 C58 H58 107.1 . . ?
C68 C73 C74 112.8(4) . . ?
C68 C73 C75 108.9(4) . . ?
C74 C73 C75 110.9(4) . . ?
C68 C73 H73 108.0 . . ?
C74 C73 H73 108.0 . . ?
C75 C73 H73 108.0 . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C110 C118 C120 112.3(4) . . ?
C110 C118 C119 110.4(4) . . ?
C120 C118 C119 110.1(5) . . ?
C110 C118 H118 108.0 . . ?
C120 C118 H118 108.0 . . ?
C119 C118 H118 108.0 . . ?
C7 C8 C9 118.3(4) . . ?
C7 C8 C13 122.4(4) . . ?
C9 C8 C13 119.3(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C101 C102 C97 117.1(5) . . ?
C101 C102 C103 120.7(5) . . ?
C97 C102 C103 122.1(4) . . ?
C81 C80 C79 117.5(4) . . ?
C81 C80 C88 120.7(4) . . ?
C79 C80 C88 121.7(4) . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C110 C109 C114 121.3(4) . . ?
C110 C109 N8 120.1(4) . . ?
C114 C109 N8 118.5(5) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C16 C18 113.3(4) . . ?
C12 C16 C17 111.8(4) . . ?
C18 C16 C17 110.0(4) . . ?
C12 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C111 C110 C109 118.3(5) . . ?
C111 C110 C118 119.7(5) . . ?
C109 C110 C118 121.9(4) . . ?
C64 C65 C66 112.5(4) . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C80 C79 C84 121.5(4) . . ?
C80 C79 N6 119.9(4) . . ?
C84 C79 N6 118.5(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C71 C72 C67 118.4(4) . . ?
C71 C72 C76 120.1(4) . . ?
C67 C72 C76 121.5(4) . . ?
C38 C46 C47 112.6(4) . . ?
C38 C46 C48 110.2(4) . . ?
C47 C46 C48 110.4(4) . . ?
C38 C46 H46 107.8 . . ?
C47 C46 H46 107.8 . . ?
C48 C46 H46 107.8 . . ?
C83 C84 C79 117.7(4) . . ?
C83 C84 C85 121.1(4) . . ?
C79 C84 C85 121.1(4) . . ?
C82 C81 C80 121.7(4) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
N8 C92 C93 126.1(4) . . ?
N8 C92 C91 115.0(4) . . ?
C93 C92 C91 118.8(4) . . ?
C51 C52 C53 119.7(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C70 C69 C68 121.7(5) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C44 C43 C42 111.8(4) . . ?
C44 C43 C45 110.8(4) . . ?
C42 C43 C45 111.7(4) . . ?
C44 C43 H43 107.4 . . ?
C42 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
N7 C91 C96 126.1(4) . . ?
N7 C91 C92 114.2(4) . . ?
C96 C91 C92 119.6(4) . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C63 C64 C65 111.8(4) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C31 C36 C35 120.0(4) . . ?
C31 C36 C35A 114.5(10) . . ?
C31 C36 H36A 119.6 . . ?
C35 C36 H36A 119.8 . . ?
C35A C36 H36A 119.6 . . ?
C112 C111 C110 120.4(6) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C102 C103 C105 113.5(5) . . ?
C102 C103 C104 110.7(4) . . ?
C105 C103 C104 109.0(4) . . ?
C102 C103 H103 107.8 . . ?
C105 C103 H103 107.8 . . ?
C104 C103 H103 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C113 C114 C109 117.8(6) . . ?
C113 C114 C115 119.6(5) . . ?
C109 C114 C115 122.6(5) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C66 C65 116.0(4) . . ?
C61 C66 H66A 108.3 . . ?
C65 C66 H66A 108.3 . . ?
C61 C66 H66B 108.3 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C83 C82 C81 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C87 C85 C84 113.0(5) . . ?
C87 C85 C86 110.8(5) . . ?
C84 C85 C86 110.8(5) . . ?
C87 C85 H85 107.3 . . ?
C84 C85 H85 107.3 . . ?
C86 C85 H85 107.3 . . ?
C8 C13 C14 112.2(4) . . ?
C8 C13 C15 111.7(5) . . ?
C14 C13 C15 110.7(5) . . ?
C8 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C92 C93 C94 119.9(5) . . ?
C92 C93 H93A 107.4 . . ?
C94 C93 H93A 107.4 . . ?
C92 C93 H93B 107.4 . . ?
C94 C93 H93B 107.4 . . ?
H93A C93 H93B 106.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35A C34 C33 120.0(9) . . ?
C33 C34 C35 113.4(5) . . ?
C33 C34 H34C 109.0 . . ?
C35 C34 H34C 109.4 . . ?
C33 C34 H34D 108.8 . . ?
C35 C34 H34D 108.2 . . ?
H34C C34 H34D 107.8 . . ?
C35A C34 H34A 105.9 . . ?
C33 C34 H34A 107.1 . . ?
C35A C34 H34B 109.0 . . ?
C33 C34 H34B 107.3 . . ?
H34A C34 H34B 106.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C62 C63 C64 121.6(4) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C77 C76 C72 110.0(8) . . ?
C78A C76 C72 115.1(7) . . ?
C78A C76 C77A 112.7(10) . . ?
C72 C76 C77A 112.2(9) . . ?
C77 C76 C78 108.7(9) . . ?
C72 C76 C78 111.2(7) . . ?
C77 C76 H76 108.9 . . ?
C72 C76 H76 109.0 . . ?
C78 C76 H76 109.1 . . ?
C78A C76 H76A 105.3 . . ?
C72 C76 H76A 105.3 . . ?
C77A C76 H76A 105.2 . . ?
C70 C71 C72 121.5(4) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C91 C96 C95 121.0(5) . . ?
C91 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C82 C83 C84 121.4(5) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C99 C98 C97 119.1(6) . . ?
C99 C98 C106 118.5(5) . . ?
C97 C98 C106 122.4(5) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C112 C113 C114 121.0(5) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 C3 C4 116.5(4) . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C69 C70 C71 119.4(4) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C103 C105 H10A 109.5 . . ?
C103 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C103 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C113 C112 C111 121.0(5) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C102 C101 C100 121.0(6) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C100 C99 C98 120.5(6) . . ?
C100 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
C5 C4 C3 115.2(5) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C98 C106 C108 112.4(7) . . ?
C98 C106 C107 110.9(6) . . ?
C108 C106 C107 111.4(5) . . ?
C98 C106 H106 107.3 . . ?
C108 C106 H106 107.3 . . ?
C107 C106 H106 107.3 . . ?
C114 C115 C117 113.7(6) . . ?
C114 C115 C116 112.4(6) . . ?
C117 C115 C116 110.0(6) . . ?
C114 C115 H115 106.7 . . ?
C117 C115 H115 106.7 . . ?
C116 C115 H115 106.7 . . ?
C95 C94 C93 118.0(6) . . ?
C95 C94 H94A 107.8 . . ?
C93 C94 H94A 107.8 . . ?
C95 C94 H94B 107.8 . . ?
C93 C94 H94B 107.8 . . ?
H94A C94 H94B 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5B 108.0 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C96 C95 C94 118.8(5) . . ?
C96 C95 H95A 107.6 . . ?
C94 C95 H95A 107.6 . . ?
C96 C95 H95B 107.6 . . ?
C94 C95 H95B 107.6 . . ?
H95A C95 H95B 107.1 . . ?
C36 C35 C34 116.0(6) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C99 C100 C101 121.0(6) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C115 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C34 C35A C36 113.4(14) . . ?
C34 C35A H35C 108.9 . . ?
C36 C35A H35C 108.9 . . ?
C34 C35A H35D 108.9 . . ?
C36 C35A H35D 108.9 . . ?
H35C C35A H35D 107.7 . . ?
C76 C77A H77D 109.5 . . ?
C76 C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C76 C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76 C78A H78D 109.5 . . ?
C76 C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C76 C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ge2 O1 Ge1 170.15(17) . . . . ?
N3 Ge2 O1 Ge1 -110.84(18) . . . . ?
N1 Ge1 O1 Ge2 -108.09(18) . . . . ?
N2 Ge1 O1 Ge2 172.71(17) . . . . ?
N7 Ge4 O2 Ge3 107.5(2) . . . . ?
N8 Ge4 O2 Ge3 -173.01(19) . . . . ?
N6 Ge3 O2 Ge4 105.3(2) . . . . ?
N5 Ge3 O2 Ge4 -175.59(19) . . . . ?
C32 N4 C49 C54 -90.1(4) . . . . ?
Ge2 N4 C49 C54 101.9(4) . . . . ?
C32 N4 C49 C50 91.8(4) . . . . ?
Ge2 N4 C49 C50 -76.2(4) . . . . ?
C7 N1 C1 C6 -14.2(6) . . . . ?
Ge1 N1 C1 C6 -175.1(3) . . . . ?
C7 N1 C1 C2 159.2(3) . . . . ?
Ge1 N1 C1 C2 -1.7(4) . . . . ?
C31 N3 C37 C38 105.8(4) . . . . ?
Ge2 N3 C37 C38 -95.9(4) . . . . ?
C31 N3 C37 C42 -74.4(5) . . . . ?
Ge2 N3 C37 C42 83.9(4) . . . . ?
C2 N2 C19 C24 -89.7(4) . . . . ?
Ge1 N2 C19 C24 97.6(4) . . . . ?
C2 N2 C19 C20 92.6(5) . . . . ?
Ge1 N2 C19 C20 -80.0(4) . . . . ?
C19 N2 C2 C3 3.5(6) . . . . ?
Ge1 N2 C2 C3 176.6(4) . . . . ?
C19 N2 C2 C1 -170.5(3) . . . . ?
Ge1 N2 C2 C1 2.6(4) . . . . ?
N1 C1 C2 N2 -0.6(5) . . . . ?
C6 C1 C2 N2 173.4(4) . . . . ?
N1 C1 C2 C3 -175.1(4) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
C67 N5 C61 C66 -5.7(7) . . . . ?
Ge3 N5 C61 C66 179.0(4) . . . . ?
C67 N5 C61 C62 171.5(4) . . . . ?
Ge3 N5 C61 C62 -3.8(4) . . . . ?
C49 N4 C32 C33 10.2(6) . . . . ?
Ge2 N4 C32 C33 178.8(3) . . . . ?
C49 N4 C32 C31 -167.5(3) . . . . ?
Ge2 N4 C32 C31 1.1(4) . . . . ?
C37 N3 C31 C36 -14.9(6) . . . . ?
Ge2 N3 C31 C36 -174.6(3) . . . . ?
C37 N3 C31 C32 160.8(3) . . . . ?
Ge2 N3 C31 C32 1.0(4) . . . . ?
N4 C32 C31 N3 -1.4(5) . . . . ?
C33 C32 C31 N3 -179.3(3) . . . . ?
N4 C32 C31 C36 174.6(4) . . . . ?
C33 C32 C31 C36 -3.3(6) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
N2 C19 C24 C23 -177.6(4) . . . . ?
C20 C19 C24 C25 -178.1(4) . . . . ?
N2 C19 C24 C25 4.3(6) . . . . ?
C54 C49 C50 C51 1.0(6) . . . . ?
N4 C49 C50 C51 179.1(3) . . . . ?
C54 C49 C50 C58 179.0(4) . . . . ?
N4 C49 C50 C58 -2.9(5) . . . . ?
C42 C37 C38 C39 0.9(6) . . . . ?
N3 C37 C38 C39 -179.3(4) . . . . ?
C42 C37 C38 C46 177.5(4) . . . . ?
N3 C37 C38 C46 -2.7(6) . . . . ?
C50 C49 C54 C53 0.6(6) . . . . ?
N4 C49 C54 C53 -177.5(3) . . . . ?
C50 C49 C54 C55 -177.3(3) . . . . ?
N4 C49 C54 C55 4.7(5) . . . . ?
C56 C55 C54 C53 63.4(5) . . . . ?
C57 C55 C54 C53 -60.4(5) . . . . ?
C56 C55 C54 C49 -118.8(4) . . . . ?
C57 C55 C54 C49 117.4(4) . . . . ?
C24 C19 C20 C21 0.6(6) . . . . ?
N2 C19 C20 C21 178.2(4) . . . . ?
C24 C19 C20 C28 -179.0(4) . . . . ?
N2 C19 C20 C28 -1.4(6) . . . . ?
C61 N5 C67 C68 89.1(5) . . . . ?
Ge3 N5 C67 C68 -95.8(4) . . . . ?
C61 N5 C67 C72 -92.6(5) . . . . ?
Ge3 N5 C67 C72 82.5(4) . . . . ?
C19 C24 C23 C22 -0.2(6) . . . . ?
C25 C24 C23 C22 178.0(4) . . . . ?
C1 N1 C7 C12 97.5(4) . . . . ?
Ge1 N1 C7 C12 -102.4(4) . . . . ?
C1 N1 C7 C8 -84.6(5) . . . . ?
Ge1 N1 C7 C8 75.5(4) . . . . ?
C19 C24 C25 C27 -126.6(4) . . . . ?
C23 C24 C25 C27 55.3(5) . . . . ?
C19 C24 C25 C26 109.6(4) . . . . ?
C23 C24 C25 C26 -68.5(5) . . . . ?
C79 N6 C62 C63 15.7(6) . . . . ?
Ge3 N6 C62 C63 179.7(4) . . . . ?
C79 N6 C62 C61 -160.2(3) . . . . ?
Ge3 N6 C62 C61 3.8(4) . . . . ?
N5 C61 C62 N6 0.1(5) . . . . ?
C66 C61 C62 N6 177.5(4) . . . . ?
N5 C61 C62 C63 -176.1(4) . . . . ?
C66 C61 C62 C63 1.3(6) . . . . ?
N4 C32 C33 C34 -157.5(4) . . . . ?
C31 C32 C33 C34 20.2(6) . . . . ?
C38 C37 C42 C41 -0.1(6) . . . . ?
N3 C37 C42 C41 -179.9(4) . . . . ?
C38 C37 C42 C43 179.8(4) . . . . ?
N3 C37 C42 C43 -0.1(6) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
N1 C7 C12 C11 178.7(4) . . . . ?
C8 C7 C12 C16 180.0(4) . . . . ?
N1 C7 C12 C16 -2.2(6) . . . . ?
C21 C20 C28 C29 -52.7(6) . . . . ?
C19 C20 C28 C29 126.9(5) . . . . ?
C21 C20 C28 C30 70.6(6) . . . . ?
C19 C20 C28 C30 -109.7(5) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C28 C20 C21 C22 178.5(4) . . . . ?
C72 C67 C68 C69 -2.4(6) . . . . ?
N5 C67 C68 C69 175.8(4) . . . . ?
C72 C67 C68 C73 174.0(4) . . . . ?
N5 C67 C68 C73 -7.8(6) . . . . ?
C91 N7 C97 C98 86.9(5) . . . . ?
Ge4 N7 C97 C98 -75.6(5) . . . . ?
C91 N7 C97 C102 -94.6(5) . . . . ?
Ge4 N7 C97 C102 102.9(4) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C46 C38 C39 C40 -177.3(4) . . . . ?
C51 C50 C58 C60 78.4(5) . . . . ?
C49 C50 C58 C60 -99.6(5) . . . . ?
C51 C50 C58 C59 -47.2(6) . . . . ?
C49 C50 C58 C59 134.8(4) . . . . ?
C69 C68 C73 C74 -58.4(5) . . . . ?
C67 C68 C73 C74 125.4(4) . . . . ?
C69 C68 C73 C75 65.2(5) . . . . ?
C67 C68 C73 C75 -111.0(4) . . . . ?
N1 C1 C6 C5 -179.1(5) . . . . ?
C2 C1 C6 C5 7.7(7) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
N1 C7 C8 C9 -178.3(4) . . . . ?
C12 C7 C8 C13 179.3(4) . . . . ?
N1 C7 C8 C13 1.4(6) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C13 C8 C9 C10 -179.9(5) . . . . ?
C49 C54 C53 C52 -1.8(6) . . . . ?
C55 C54 C53 C52 176.1(4) . . . . ?
C98 C97 C102 C101 -0.1(7) . . . . ?
N7 C97 C102 C101 -178.6(4) . . . . ?
C98 C97 C102 C103 178.4(5) . . . . ?
N7 C97 C102 C103 -0.1(7) . . . . ?
C89 C88 C80 C81 58.7(6) . . . . ?
C90 C88 C80 C81 -65.2(6) . . . . ?
C89 C88 C80 C79 -122.5(5) . . . . ?
C90 C88 C80 C79 113.6(5) . . . . ?
C7 C12 C11 C10 -0.8(6) . . . . ?
C16 C12 C11 C10 -179.9(4) . . . . ?
C92 N8 C109 C110 93.7(5) . . . . ?
Ge4 N8 C109 C110 -96.7(5) . . . . ?
C92 N8 C109 C114 -88.8(5) . . . . ?
Ge4 N8 C109 C114 80.8(5) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C12 C11 C10 C9 0.2(7) . . . . ?
C7 C12 C16 C18 130.6(4) . . . . ?
C11 C12 C16 C18 -50.3(5) . . . . ?
C7 C12 C16 C17 -104.4(4) . . . . ?
C11 C12 C16 C17 74.7(5) . . . . ?
C49 C50 C51 C52 -1.5(6) . . . . ?
C58 C50 C51 C52 -179.5(4) . . . . ?
C114 C109 C110 C111 -0.2(7) . . . . ?
N8 C109 C110 C111 177.2(4) . . . . ?
C114 C109 C110 C118 176.5(4) . . . . ?
N8 C109 C110 C118 -6.1(7) . . . . ?
C120 C118 C110 C111 -55.0(6) . . . . ?
C119 C118 C110 C111 68.2(6) . . . . ?
C120 C118 C110 C109 128.3(5) . . . . ?
C119 C118 C110 C109 -108.4(5) . . . . ?
C81 C80 C79 C84 -3.3(7) . . . . ?
C88 C80 C79 C84 177.8(4) . . . . ?
C81 C80 C79 N6 174.5(4) . . . . ?
C88 C80 C79 N6 -4.4(6) . . . . ?
C62 N6 C79 C80 -94.8(5) . . . . ?
Ge3 N6 C79 C80 102.8(4) . . . . ?
C62 N6 C79 C84 83.1(5) . . . . ?
Ge3 N6 C79 C84 -79.4(4) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C24 C23 C22 C21 -0.3(7) . . . . ?
C68 C67 C72 C71 2.1(6) . . . . ?
N5 C67 C72 C71 -176.1(4) . . . . ?
C68 C67 C72 C76 -177.5(4) . . . . ?
N5 C67 C72 C76 4.3(6) . . . . ?
C39 C38 C46 C47 -50.5(6) . . . . ?
C37 C38 C46 C47 133.0(4) . . . . ?
C39 C38 C46 C48 73.2(6) . . . . ?
C37 C38 C46 C48 -103.3(5) . . . . ?
C80 C79 C84 C83 3.2(7) . . . . ?
N6 C79 C84 C83 -174.6(4) . . . . ?
C80 C79 C84 C85 -173.6(4) . . . . ?
N6 C79 C84 C85 8.5(6) . . . . ?
C79 C80 C81 C82 0.6(7) . . . . ?
C88 C80 C81 C82 179.5(5) . . . . ?
C109 N8 C92 C93 -6.8(7) . . . . ?
Ge4 N8 C92 C93 -177.0(4) . . . . ?
C109 N8 C92 C91 168.1(4) . . . . ?
Ge4 N8 C92 C91 -2.1(5) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C54 C53 C52 C51 1.4(7) . . . . ?
C67 C68 C69 C70 1.6(7) . . . . ?
C73 C68 C69 C70 -174.9(4) . . . . ?
C41 C42 C43 C44 69.7(5) . . . . ?
C37 C42 C43 C44 -110.1(5) . . . . ?
C41 C42 C43 C45 -55.1(6) . . . . ?
C37 C42 C43 C45 125.1(5) . . . . ?
C97 N7 C91 C96 13.5(6) . . . . ?
Ge4 N7 C91 C96 176.8(4) . . . . ?
C97 N7 C91 C92 -162.3(4) . . . . ?
Ge4 N7 C91 C92 1.1(4) . . . . ?
N8 C92 C91 N7 0.7(5) . . . . ?
C93 C92 C91 N7 176.0(4) . . . . ?
N8 C92 C91 C96 -175.4(4) . . . . ?
C93 C92 C91 C96 -0.1(7) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C42 1.4(7) . . . . ?
C37 C42 C41 C40 -1.1(6) . . . . ?
C43 C42 C41 C40 179.1(4) . . . . ?
C66 C65 C64 C63 -49.4(7) . . . . ?
N3 C31 C36 C35 -177.3(8) . . . . ?
C32 C31 C36 C35 7.2(9) . . . . ?
N3 C31 C36 C35A 146.2(15) . . . . ?
C32 C31 C36 C35A -29.3(15) . . . . ?
C109 C110 C111 C112 0.1(8) . . . . ?
C118 C110 C111 C112 -176.7(5) . . . . ?
C101 C102 C103 C105 49.8(7) . . . . ?
C97 C102 C103 C105 -128.6(5) . . . . ?
C101 C102 C103 C104 -73.1(6) . . . . ?
C97 C102 C103 C104 108.5(6) . . . . ?
C110 C109 C114 C113 0.0(7) . . . . ?
N8 C109 C114 C113 -177.4(4) . . . . ?
C110 C109 C114 C115 -179.6(5) . . . . ?
N8 C109 C114 C115 3.0(7) . . . . ?
N5 C61 C66 C65 157.7(5) . . . . ?
C62 C61 C66 C65 -19.4(7) . . . . ?
C64 C65 C66 C61 43.9(7) . . . . ?
C80 C81 C82 C83 2.1(8) . . . . ?
C83 C84 C85 C87 56.4(8) . . . . ?
C79 C84 C85 C87 -126.9(6) . . . . ?
C83 C84 C85 C86 -68.7(6) . . . . ?
C79 C84 C85 C86 108.0(6) . . . . ?
C7 C8 C13 C14 120.1(5) . . . . ?
C9 C8 C13 C14 -60.2(7) . . . . ?
C7 C8 C13 C15 -114.8(5) . . . . ?
C9 C8 C13 C15 64.8(5) . . . . ?
N8 C92 C93 C94 -170.2(6) . . . . ?
C91 C92 C93 C94 15.1(8) . . . . ?
C32 C33 C34 C35A -2.3(19) . . . . ?
C32 C33 C34 C35 -39.5(8) . . . . ?
N6 C62 C63 C64 175.6(5) . . . . ?
C61 C62 C63 C64 -8.8(8) . . . . ?
C65 C64 C63 C62 33.3(8) . . . . ?
C71 C72 C76 C77 -88.8(10) . . . . ?
C67 C72 C76 C77 90.8(10) . . . . ?
C71 C72 C76 C78A 69.7(11) . . . . ?
C67 C72 C76 C78A -110.7(10) . . . . ?
C71 C72 C76 C77A -61.0(12) . . . . ?
C67 C72 C76 C77A 118.6(11) . . . . ?
C71 C72 C76 C78 31.7(12) . . . . ?
C67 C72 C76 C78 -148.7(12) . . . . ?
C67 C72 C71 C70 -1.0(7) . . . . ?
C76 C72 C71 C70 178.6(4) . . . . ?
N7 C91 C96 C95 179.2(6) . . . . ?
C92 C91 C96 C95 -5.3(9) . . . . ?
C81 C82 C83 C84 -2.2(8) . . . . ?
C79 C84 C83 C82 -0.4(8) . . . . ?
C85 C84 C83 C82 176.4(5) . . . . ?
C102 C97 C98 C99 0.1(7) . . . . ?
N7 C97 C98 C99 178.6(5) . . . . ?
C102 C97 C98 C106 179.5(5) . . . . ?
N7 C97 C98 C106 -2.0(7) . . . . ?
C109 C114 C113 C112 0.3(8) . . . . ?
C115 C114 C113 C112 179.9(5) . . . . ?
N2 C2 C3 C4 163.7(4) . . . . ?
C1 C2 C3 C4 -22.5(6) . . . . ?
C68 C69 C70 C71 -0.5(7) . . . . ?
C72 C71 C70 C69 0.2(7) . . . . ?
C114 C113 C112 C111 -0.5(9) . . . . ?
C110 C111 C112 C113 0.3(9) . . . . ?
C97 C102 C101 C100 0.9(8) . . . . ?
C103 C102 C101 C100 -177.6(5) . . . . ?
C97 C98 C99 C100 -0.9(9) . . . . ?
C106 C98 C99 C100 179.7(6) . . . . ?
C2 C3 C4 C5 39.3(8) . . . . ?
C99 C98 C106 C108 -58.0(8) . . . . ?
C97 C98 C106 C108 122.6(6) . . . . ?
C99 C98 C106 C107 67.5(8) . . . . ?
C97 C98 C106 C107 -111.9(7) . . . . ?
C113 C114 C115 C117 59.9(7) . . . . ?
C109 C114 C115 C117 -120.6(6) . . . . ?
C113 C114 C115 C116 -66.0(7) . . . . ?
C109 C114 C115 C116 113.6(7) . . . . ?
C92 C93 C94 C95 -24.6(11) . . . . ?
C3 C4 C5 C6 -32.9(10) . . . . ?
C1 C6 C5 C4 9.7(10) . . . . ?
C91 C96 C95 C94 -4.3(13) . . . . ?
C93 C94 C95 C96 19.0(13) . . . . ?
C31 C36 C35 C34 -27.6(13) . . . . ?
C33 C34 C35 C36 43.0(12) . . . . ?
C98 C99 C100 C101 1.7(10) . . . . ?
C102 C101 C100 C99 -1.7(10) . . . . ?
C33 C34 C35A C36 -30(3) . . . . ?
C31 C36 C35A C34 45(3) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.048

